ChemSpider 2D Image | 8-Amino-5-(1,3-benzodioxol-5-yl)-2,2-dimethyl-4-oxo-1,3,4,5,10,11,12,13-octahydro-2H,9H-cyclohepta[4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile | C29H28N4O3S

8-Amino-5-(1,3-benzodioxol-5-yl)-2,2-dimethyl-4-oxo-1,3,4,5,10,11,12,13-octahydro-2H,9H-cyclohepta[4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile

  • Molecular FormulaC29H28N4O3S
  • Average mass512.623 Da
  • Monoisotopic mass512.188232 Da
  • ChemSpider ID2860162

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H,9H-Cyclohepta[4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile, 8-amino-5-(1,3-benzodioxol-5-yl)-1,3,4,5,10,11,12,13-octahydro-2,2-dimethyl-4-oxo- [ACD/Index Name]
8-Amino-5-(1,3-benzodioxol-5-yl)-2,2-dimethyl-4-oxo-1,3,4,5,10,11,12,13-octahydro-2H,9H-cyclohepta[4',5']thieno[3',2':5,6]pyrimido[1,2-a]chinolin-6-carbonitril [German] [ACD/IUPAC Name]
8-Amino-5-(1,3-benzodioxol-5-yl)-2,2-diméthyl-4-oxo-1,3,4,5,10,11,12,13-octahydro-2H,9H-cyclohepta[4',5']thiéno[3',2':5,6]pyrimido[1,2-a]quinoléine-6-carbonitrile [French] [ACD/IUPAC Name]
8-Amino-5-(1,3-benzodioxol-5-yl)-2,2-dimethyl-4-oxo-1,3,4,5,10,11,12,13-octahydro-2H,9H-cyclohepta[4',5']thieno[3',2':5,6]pyrimido[1,2-a]quinoline-6-carbonitrile [ACD/IUPAC Name]
5-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-8-amino-2,2-dimethyl-4-oxo-1,2,3,5,9,10,11,12,13,15-decahydrocyclohepta[1,2-b]quinolino[1',2'-2,1]pyrimidino[5,6-d]thiophene-6-carbonitrile

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2096/0088123 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 725.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.6±35.7 °C
Index of Refraction: 1.777
Molar Refractivity: 140.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2615.69
ACD/KOC (pH 5.5): 9607.52
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2728.78
ACD/KOC (pH 7.4): 10022.92
Polar Surface Area: 129 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 336.6±7.0 cm3

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