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

C25H40N2O3 — CID 153375147

IUPAC9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OC)C1CC(COC[C@H]3CCCN3)C(CC(C)C)CN1CC2
InChIInChI=1S/C25H40N2O3/c1-17(2)10-19-14-27-9-7-18-12-24(28-3)25(29-4)13-22(18)23(27)11-20(19)15-30-16-21-6-5-8-26-21/h12-13,17,19-21,23,26H,5-11,14-16H2,1-4H3/t19?,20?,21-,23?/m1/s1
InChIKeyPFEUHEJSHDBIJO-FENBHTNASA-N
MW416.61 g/mol
LogP4.05
Rot. Bonds8

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

9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 153375147) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID153375147
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(cc1OC)C1CC(COC[C@H]3CCCN3)C(CC(C)C)CN1CC2
InChIInChI=1S/C25H40N2O3/c1-17(2)10-19-14-27-9-7-18-12-24(28-3)25(29-4)13-22(18)23(27)11-20(19)15-30-16-21-6-5-8-26-21/h12-13,17,19-21,23,26H,5-11,14-16H2,1-4H3/t19?,20?,21-,23?/m1/s1
InChIKeyPFEUHEJSHDBIJO-FENBHTNASA-N
XLogP4.05
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

9,10-dimethoxy-2-(2-methylpropoxymethyl)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 148765656
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131
[(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
[(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
(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
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl 3-methylpiperidine-4-carboxylate
CID 152813696
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)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 130252090
2-[1-[2-[[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid
CID 149037895
(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

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of 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) is 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(cc1OC)C1CC(COC[C@H]3CCCN3)C(CC(C)C)CN1CC2.
What is the InChIKey of 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is PFEUHEJSHDBIJO-FENBHTNASA-N. The full InChI is InChI=1S/C25H40N2O3/c1-17(2)10-19-14-27-9-7-18-12-24(28-3)25(29-4)13-22(18)23(27)11-20(19)15-30-16-21-6-5-8-26-21/h12-13,17,19-21,23,26H,5-11,14-16H2,1-4H3/t19?,20?,21-,23?/m1/s1.
What are the key properties of 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 416.61 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3-(2-methylpropyl)-2-[[(2R)-pyrrolidin-2-yl]methoxymethyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 153375147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).