(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C20H31NO2 — CID 138552797

IUPAC(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCCc1cc2c(cc1OC)CCN1C[C@H](CC(C)C)[C@H](O)C[C@@H]21
InChIInChI=1S/C20H31NO2/c1-5-14-9-17-15(10-20(14)23-4)6-7-21-12-16(8-13(2)3)19(22)11-18(17)21/h9-10,13,16,18-19,22H,5-8,11-12H2,1-4H3/t16-,18-,19+/m0/s1
InChIKeyOKYHWISEPSPLEH-YTQUADARSA-N
MW317.47 g/mol
LogP3.58
Rot. Bonds4

About (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 138552797) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID138552797
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCCc1cc2c(cc1OC)CCN1C[C@H](CC(C)C)[C@H](O)C[C@@H]21
InChIInChI=1S/C20H31NO2/c1-5-14-9-17-15(10-20(14)23-4)6-7-21-12-16(8-13(2)3)19(22)11-18(17)21/h9-10,13,16,18-19,22H,5-8,11-12H2,1-4H3/t16-,18-,19+/m0/s1
InChIKeyOKYHWISEPSPLEH-YTQUADARSA-N
XLogP3.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

(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,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,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
(2R,3R,11bS)-2-hydroxy-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-10-carbaldehyde
CID 143406432
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2S,3S)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272845
(2S,3R,11bS)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol;(2R,3S,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 160727638
9-(cyclopropylmethyl)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156636557

Frequently Asked Questions

What is the IUPAC name of (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 138552797) is (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is CCc1cc2c(cc1OC)CCN1C[C@H](CC(C)C)[C@H](O)C[C@@H]21.
What is the InChIKey of (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is OKYHWISEPSPLEH-YTQUADARSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-14-9-17-15(10-20(14)23-4)6-7-21-12-16(8-13(2)3)19(22)11-18(17)21/h9-10,13,16,18-19,22H,5-8,11-12H2,1-4H3/t16-,18-,19+/m0/s1.
What are the key properties of (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 317.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 138552797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).