(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol

C29H31Br2NO3 — CID 155522285

IUPAC(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
SMILESC[C@@H]1C[C@@](C)(O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12
InChIInChI=1S/C29H31Br2NO3/c1-19-15-29(2,33)16-26-25-14-28(35-18-21-5-9-24(31)10-6-21)27(13-22(25)11-12-32(19)26)34-17-20-3-7-23(30)8-4-20/h3-10,13-14,19,26,33H,11-12,15-18H2,1-2H3/t19-,26+,29-/m1/s1
InChIKeyPWBJAEKYVXZSJH-WBZRNCBQSA-N
MW601.38 g/mol
LogP7.20
Rot. Bonds6

About (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol

(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol (PubChem CID 155522285) has the molecular formula C29H31Br2NO3 and a molecular weight of 601.38 g/mol. Its IUPAC name is (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
PubChem CID155522285
Molecular FormulaC29H31Br2NO3
Molecular Weight601.38 g/mol
Exact Mass599.07
IUPAC Name(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol
SMILESC[C@@H]1C[C@@](C)(O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12
InChIInChI=1S/C29H31Br2NO3/c1-19-15-29(2,33)16-26-25-14-28(35-18-21-5-9-24(31)10-6-21)27(13-22(25)11-12-32(19)26)34-17-20-3-7-23(30)8-4-20/h3-10,13-14,19,26,33H,11-12,15-18H2,1-2H3/t19-,26+,29-/m1/s1
InChIKeyPWBJAEKYVXZSJH-WBZRNCBQSA-N
XLogP7.20
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.38
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The IUPAC name of (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol (CID 155522285) is (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol is C[C@@H]1C[C@@](C)(O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12.
What is the InChIKey of (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
The InChIKey is PWBJAEKYVXZSJH-WBZRNCBQSA-N. The full InChI is InChI=1S/C29H31Br2NO3/c1-19-15-29(2,33)16-26-25-14-28(35-18-21-5-9-24(31)10-6-21)27(13-22(25)11-12-32(19)26)34-17-20-3-7-23(30)8-4-20/h3-10,13-14,19,26,33H,11-12,15-18H2,1-2H3/t19-,26+,29-/m1/s1.
What are the key properties of (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol?
(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol has a molecular weight of 601.38 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-2,4-dimethyl-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-ol is sourced from PubChem (CID 155522285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).