(3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

C21H25ClN2O2 — CID 46229764

IUPAC(3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cccc(Cl)c3)CN1CC2
InChIInChI=1S/C21H25ClN2O2/c1-25-20-9-14-6-7-24-12-17(13-4-3-5-15(22)8-13)18(23)11-19(24)16(14)10-21(20)26-2/h3-5,8-10,17-19H,6-7,11-12,23H2,1-2H3/t17-,18?,19+/m1/s1
InChIKeyZJDLPRJGRPALAH-KGNCLDLBSA-N
MW372.90 g/mol
LogP3.77
Rot. Bonds3

About (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

(3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (PubChem CID 46229764) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.

Molecular Properties

Compound Name(3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
PubChem CID46229764
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name(3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cccc(Cl)c3)CN1CC2
InChIInChI=1S/C21H25ClN2O2/c1-25-20-9-14-6-7-24-12-17(13-4-3-5-15(22)8-13)18(23)11-19(24)16(14)10-21(20)26-2/h3-5,8-10,17-19H,6-7,11-12,23H2,1-2H3/t17-,18?,19+/m1/s1
InChIKeyZJDLPRJGRPALAH-KGNCLDLBSA-N
XLogP3.77
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The IUPAC name of (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (CID 46229764) is (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.
What is the SMILES notation for (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The canonical SMILES for (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is COc1cc2c(cc1OC)[C@@H]1CC(N)[C@@H](c3cccc(Cl)c3)CN1CC2.
What is the InChIKey of (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The InChIKey is ZJDLPRJGRPALAH-KGNCLDLBSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-25-20-9-14-6-7-24-12-17(13-4-3-5-15(22)8-13)18(23)11-19(24)16(14)10-21(20)26-2/h3-5,8-10,17-19H,6-7,11-12,23H2,1-2H3/t17-,18?,19+/m1/s1.
What are the key properties of (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
(3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine has a molecular weight of 372.90 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11bS)-3-(3-chlorophenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is sourced from PubChem (CID 46229764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).