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

C21H33NO — CID 130252090

IUPAC(2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOC[C@@H]1C[C@@H]2c3cc(C)c(C)cc3CCN2C[C@H]1CC(C)C
InChIInChI=1S/C21H33NO/c1-14(2)8-18-12-22-7-6-17-9-15(3)16(4)10-20(17)21(22)11-19(18)13-23-5/h9-10,14,18-19,21H,6-8,11-13H2,1-5H3/t18-,19+,21-/m1/s1
InChIKeyFANZXOHVQVLYSU-SVFBPWRDSA-N
MW315.50 g/mol
LogP4.53
Rot. Bonds4

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

(2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 130252090) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name(2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID130252090
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOC[C@@H]1C[C@@H]2c3cc(C)c(C)cc3CCN2C[C@H]1CC(C)C
InChIInChI=1S/C21H33NO/c1-14(2)8-18-12-22-7-6-17-9-15(3)16(4)10-20(17)21(22)11-19(18)13-23-5/h9-10,14,18-19,21H,6-8,11-13H2,1-5H3/t18-,19+,21-/m1/s1
InChIKeyFANZXOHVQVLYSU-SVFBPWRDSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2R,3R,11bR)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 58402668
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,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
(2S,3S)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272845
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2R,3R,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 46178297
(2R)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272863
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2R,3S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272811
(2S,3S,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272814
(2S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272866

Frequently Asked Questions

What is the IUPAC name of (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 130252090) is (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COC[C@@H]1C[C@@H]2c3cc(C)c(C)cc3CCN2C[C@H]1CC(C)C.
What is the InChIKey of (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is FANZXOHVQVLYSU-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H33NO/c1-14(2)8-18-12-22-7-6-17-9-15(3)16(4)10-20(17)21(22)11-19(18)13-23-5/h9-10,14,18-19,21H,6-8,11-13H2,1-5H3/t18-,19+,21-/m1/s1.
What are the key properties of (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
(2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 315.50 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,11bR)-2-(methoxymethyl)-9,10-dimethyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 130252090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).