ChemSpider 2D Image | N-Methylnaltrindole | C27H28N2O3

N-Methylnaltrindole

  • Molecular FormulaC27H28N2O3
  • Average mass428.523 Da
  • Monoisotopic mass428.209991 Da
  • ChemSpider ID24697348

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

111555-57-8 [RN]
22-(Cyclopropylmethyl)-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-2,16-diol [German] [ACD/IUPAC Name]
22-(Cyclopropylmethyl)-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol [ACD/IUPAC Name]
22-(Cyclopropylméthyl)-11-méthyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaène-2,16-diol [French] [ACD/IUPAC Name]
4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-14-methyl- [ACD/Index Name]
N-Methylnaltrindole
4,8-Methanobenzofuro(2,3-a)pyrido(4,3-b)carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-14-methyl-, (8R-(4bS*,8α,8aβ,14bβ))-
4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol,7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-14-methyl-, (4bS,8R,8aS,14bR)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477154/
N-METHYL-NALTRINDOLE, C-11

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

M993BKL35V [DBID]
UNII:M993BKL35V [DBID]
UNII-M993BKL35V [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 645.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.824
Molar Refractivity: 118.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.46
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 29.13
ACD/KOC (pH 7.4): 195.18
Polar Surface Area: 58 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 271.2±7.0 cm3

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