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

C21H27N3O2 — CID 46216691

IUPAC(2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cc(C)ccn3)CN1CC2
InChIInChI=1S/C21H27N3O2/c1-13-4-6-23-18(8-13)16-12-24-7-5-14-9-20(25-2)21(26-3)10-15(14)19(24)11-17(16)22/h4,6,8-10,16-17,19H,5,7,11-12,22H2,1-3H3/t16-,17-,19-/m0/s1
InChIKeyXAYJELCFFHREMD-LNLFQRSKSA-N
MW353.47 g/mol
LogP2.82
Rot. Bonds3

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

(2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (PubChem CID 46216691) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.

Molecular Properties

Compound Name(2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
PubChem CID46216691
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cc(C)ccn3)CN1CC2
InChIInChI=1S/C21H27N3O2/c1-13-4-6-23-18(8-13)16-12-24-7-5-14-9-20(25-2)21(26-3)10-15(14)19(24)11-17(16)22/h4,6,8-10,16-17,19H,5,7,11-12,22H2,1-3H3/t16-,17-,19-/m0/s1
InChIKeyXAYJELCFFHREMD-LNLFQRSKSA-N
XLogP2.82
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The IUPAC name of (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (CID 46216691) is (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.
What is the SMILES notation for (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The canonical SMILES for (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](c3cc(C)ccn3)CN1CC2.
What is the InChIKey of (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The InChIKey is XAYJELCFFHREMD-LNLFQRSKSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-13-4-6-23-18(8-13)16-12-24-7-5-14-9-20(25-2)21(26-3)10-15(14)19(24)11-17(16)22/h4,6,8-10,16-17,19H,5,7,11-12,22H2,1-3H3/t16-,17-,19-/m0/s1.
What are the key properties of (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
(2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine has a molecular weight of 353.47 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,11bS)-9,10-dimethoxy-3-(4-methyl-2-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is sourced from PubChem (CID 46216691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).