(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid

C24H39NO4 — CID 142548385

IUPAC(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.COc1cc2c(cc1OC)[C@H]1CC[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C19H29NO2.C5H10O2/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14;1-4(2)3-5(6)7/h10-11,13-14,17H,5-9,12H2,1-4H3;4H,3H2,1-2H3,(H,6,7)/t14-,17-;/m1./s1
InChIKeyVCEVZAKZCJBAEM-SATBOSKTSA-N
MW405.58 g/mol
LogP5.18
Rot. Bonds6

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

(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid (PubChem CID 142548385) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid.

Molecular Properties

Compound Name(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid
PubChem CID142548385
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.COc1cc2c(cc1OC)[C@H]1CC[C@H](CC(C)C)CN1CC2
InChIInChI=1S/C19H29NO2.C5H10O2/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14;1-4(2)3-5(6)7/h10-11,13-14,17H,5-9,12H2,1-4H3;4H,3H2,1-2H3,(H,6,7)/t14-,17-;/m1./s1
InChIKeyVCEVZAKZCJBAEM-SATBOSKTSA-N
XLogP5.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid with MolForge

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Related Compounds

(3S)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;methane
CID 143391971
1-[[10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]butane-1,1,2,2,3,3-hexol
CID 178176648
9-(3-fluoropropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 74079718
(3R)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-9,10-diol
CID 143952205
(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
(3S,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 7059638
(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
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
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;ethane
CID 143088515
9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one;hydrochloride
CID 18913474
9-(cyclopropylmethyl)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156636557
[9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl acetate
CID 153375131

Frequently Asked Questions

What is the IUPAC name of (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid?
The IUPAC name of (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid (CID 142548385) is (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid.
What is the SMILES notation for (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid?
The canonical SMILES for (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid is CC(C)CC(=O)O.COc1cc2c(cc1OC)[C@H]1CC[C@H](CC(C)C)CN1CC2.
What is the InChIKey of (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid?
The InChIKey is VCEVZAKZCJBAEM-SATBOSKTSA-N. The full InChI is InChI=1S/C19H29NO2.C5H10O2/c1-13(2)9-14-5-6-17-16-11-19(22-4)18(21-3)10-15(16)7-8-20(17)12-14;1-4(2)3-5(6)7/h10-11,13-14,17H,5-9,12H2,1-4H3;4H,3H2,1-2H3,(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid?
(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid has a molecular weight of 405.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;3-methylbutanoic acid is sourced from PubChem (CID 142548385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).