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

C20H27N3O2 — CID 59302768

IUPAC(2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](n3ccc(C)c3)CN1CC2
InChIInChI=1S/C20H27N3O2/c1-13-4-6-22(11-13)18-12-23-7-5-14-8-19(24-2)20(25-3)9-15(14)17(23)10-16(18)21/h4,6,8-9,11,16-18H,5,7,10,12,21H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyAPVQAIBAUYCDDI-BZSNNMDCSA-N
MW341.46 g/mol
LogP2.69
Rot. Bonds3

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

(2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (PubChem CID 59302768) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine.

Molecular Properties

Compound Name(2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
PubChem CID59302768
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
SMILESCOc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](n3ccc(C)c3)CN1CC2
InChIInChI=1S/C20H27N3O2/c1-13-4-6-22(11-13)18-12-23-7-5-14-8-19(24-2)20(25-3)9-15(14)17(23)10-16(18)21/h4,6,8-9,11,16-18H,5,7,10,12,21H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyAPVQAIBAUYCDDI-BZSNNMDCSA-N
XLogP2.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3S,11bS)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11315040
3-(1,1-dioxothiazinan-2-yl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11257957
(2S,3R,11bR)-9,10-dimethoxy-3-(3-methoxyphenyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 10151388
9,10-dimethoxy-2,3-dimethyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 175628428
[(2S,3S,11bS)-2-amino-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl] methanesulfonate;hydrochloride
CID 11511063
9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine;dihydrochloride
CID 53464027
9-chloro-3-(2,5-dimethylphenyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 142758428
3-(3-ethylphenyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 72802310
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(2R,3S)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 11176166
(2R,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
CID 59302784
N-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl]cyclopropanecarboxamide
CID 11302392

Frequently Asked Questions

What is the IUPAC name of (2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The IUPAC name of (2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine (CID 59302768) is (2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-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-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The canonical SMILES for (2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](n3ccc(C)c3)CN1CC2.
What is the InChIKey of (2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
The InChIKey is APVQAIBAUYCDDI-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-4-6-22(11-13)18-12-23-7-5-14-8-19(24-2)20(25-3)9-15(14)17(23)10-16(18)21/h4,6,8-9,11,16-18H,5,7,10,12,21H2,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine?
(2S,3S,11bS)-9,10-dimethoxy-3-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine has a molecular weight of 341.46 g/mol, XLogP of 2.69, 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-(3-methylpyrrol-1-yl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine is sourced from PubChem (CID 59302768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).