(1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine

• ChemBase ID: 3736
• Molecular Formular: C18H19ClN2
• Molecular Mass: 298.80986
• Monoisotopic Mass: 298.1236763
• SMILES: Clc1cc2nc3C[C@H]4C=C(C[C@@H](c3c(N)c2cc1)C4)CC
• Canonical SMILES: CCC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2c(c1N)ccc(c2)Cl
• InChI: InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1
• InChIKey: QTPHSDHUHXUYFE-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine
• IUPAC Traditional name: (1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine
• Synonyms: 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine

Database IDs

• PubChem SID: 46507888; 160967174
• PubChem CID: 5288588

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.373959
• LogD (pH = 7.4): 3.3916469
• Log P: 4.1130786
• Molar Refractivity: 88.4385 cm^3
• Polarizability: 34.68433 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.02
• LOG S: -5.26
• Solubility (Water): 1.63e-03 g/l

DETAILS

DrugBank - DB04114

Drug information: experimental