(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C19H29NO4 — CID 156596413

IUPAC(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)(C)O)CN1CC2
InChIInChI=1S/C19H29NO4/c1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7-8,13,15-16,21-22H,5-6,9-11H2,1-4H3/t13-,15-,16-/m1/s1
InChIKeyYUFPLHFQRPLAGK-FVQBIDKESA-N
MW335.44 g/mol
LogP2.14
Rot. Bonds4

About (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 156596413) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID156596413
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)(C)O)CN1CC2
InChIInChI=1S/C19H29NO4/c1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7-8,13,15-16,21-22H,5-6,9-11H2,1-4H3/t13-,15-,16-/m1/s1
InChIKeyYUFPLHFQRPLAGK-FVQBIDKESA-N
XLogP2.14
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Related Compounds

(2R,3R,11bR)-3-(4-iodo-2,2-dimethylbutyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 70667506
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-hydroxyethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764259
3-(2,2-dimethylpropyl)-9-(3-fluoropropoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648714
3-(2,2-dimethylpropyl)-10-methoxy-9-(2-methylprop-2-enoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648655
(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
3-(2,2-dimethylpropyl)-10-methoxy-9-(1,1,1-trifluoropropan-2-yloxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648685
3-(2,2-dimethylpropyl)-9-[(2R)-2-hydroxy-3-methoxypropoxy]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648649
3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 170648666
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(2-fluorocyclopentyl)oxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764287
(2R,3R,11bR)-9-(3-chloro-3,3-difluoropropoxy)-3-(2,2-dimethylpropyl)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764269
(2R,3R,11bR)-3-(2,2-dimethylpropyl)-9-(1H-imidazol-2-ylmethoxy)-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 168764249
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 156596413) is (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)(C)O)CN1CC2.
What is the InChIKey of (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is YUFPLHFQRPLAGK-FVQBIDKESA-N. The full InChI is InChI=1S/C19H29NO4/c1-19(2,22)10-13-11-20-6-5-12-7-17(23-3)18(24-4)8-14(12)15(20)9-16(13)21/h7-8,13,15-16,21-22H,5-6,9-11H2,1-4H3/t13-,15-,16-/m1/s1.
What are the key properties of (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 335.44 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bR)-3-(2-hydroxy-2-methylpropyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 156596413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).