9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C24H39NO3 — CID 148765656

IUPAC9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OC)C1CC(COCC(C)C)C(CC(C)C)CN1CC2
InChIInChI=1S/C24H39NO3/c1-16(2)9-19-13-25-8-7-18-11-23(26-5)24(27-6)12-21(18)22(25)10-20(19)15-28-14-17(3)4/h11-12,16-17,19-20,22H,7-10,13-15H2,1-6H3
InChIKeyOHKGJPLFGVTQDB-UHFFFAOYSA-N
MW389.58 g/mol
LogP4.96
Rot. Bonds8

About 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 148765656) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID148765656
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OC)C1CC(COCC(C)C)C(CC(C)C)CN1CC2
InChIInChI=1S/C24H39NO3/c1-16(2)9-19-13-25-8-7-18-11-23(26-5)24(27-6)12-21(18)22(25)10-20(19)15-28-14-17(3)4/h11-12,16-17,19-20,22H,7-10,13-15H2,1-6H3
InChIKeyOHKGJPLFGVTQDB-UHFFFAOYSA-N
XLogP4.96
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 153375147
(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,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 130252090
(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2-carboxylic acid
CID 118302028
2-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]propanoic acid
CID 153375132
4-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-3,3-dimethyl-4-oxobutanoic acid
CID 147052331
2-amino-4-[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-3-methylbutanoic acid
CID 129278930
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2-pyrrolidin-3-ylacetate
CID 140743832
2-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]-4-methylpentanoic acid
CID 122583915
[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 2-piperidin-3-ylacetate
CID 140743786
4-[[(2R,3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxycarbonyl-methylamino]butanoic acid
CID 122583913

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 148765656) is 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(cc1OC)C1CC(COCC(C)C)C(CC(C)C)CN1CC2.
What is the InChIKey of 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is OHKGJPLFGVTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-16(2)9-19-13-25-8-7-18-11-23(26-5)24(27-6)12-21(18)22(25)10-20(19)15-28-14-17(3)4/h11-12,16-17,19-20,22H,7-10,13-15H2,1-6H3.
What are the key properties of 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 389.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 148765656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).