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

C28H29Br2NO3 — CID 155551055

IUPAC(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESC[C@@H]1C[C@@H](O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12
InChIInChI=1S/C28H29Br2NO3/c1-18-12-24(32)14-26-25-15-28(34-17-20-4-8-23(30)9-5-20)27(13-21(25)10-11-31(18)26)33-16-19-2-6-22(29)7-3-19/h2-9,13,15,18,24,26,32H,10-12,14,16-17H2,1H3/t18-,24-,26+/m1/s1
InChIKeyGRUROWBLEJZLEB-UFKXBGGNSA-N
MW587.35 g/mol
LogP6.81
Rot. Bonds6

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

(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 155551055) has the molecular formula C28H29Br2NO3 and a molecular weight of 587.35 g/mol. Its IUPAC name is (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID155551055
Molecular FormulaC28H29Br2NO3
Molecular Weight587.35 g/mol
Exact Mass585.05
IUPAC Name(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESC[C@@H]1C[C@@H](O)C[C@H]2c3cc(OCc4ccc(Br)cc4)c(OCc4ccc(Br)cc4)cc3CCN12
InChIInChI=1S/C28H29Br2NO3/c1-18-12-24(32)14-26-25-15-28(34-17-20-4-8-23(30)9-5-20)27(13-21(25)10-11-31(18)26)33-16-19-2-6-22(29)7-3-19/h2-9,13,15,18,24,26,32H,10-12,14,16-17H2,1H3/t18-,24-,26+/m1/s1
InChIKeyGRUROWBLEJZLEB-UFKXBGGNSA-N
XLogP6.81
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.35
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 155551055) is (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is C[C@@H]1C[C@@H](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]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is GRUROWBLEJZLEB-UFKXBGGNSA-N. The full InChI is InChI=1S/C28H29Br2NO3/c1-18-12-24(32)14-26-25-15-28(34-17-20-4-8-23(30)9-5-20)27(13-21(25)10-11-31(18)26)33-16-19-2-6-22(29)7-3-19/h2-9,13,15,18,24,26,32H,10-12,14,16-17H2,1H3/t18-,24-,26+/m1/s1.
What are the key properties of (2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2R,4R,11bS)-9,10-bis[(4-bromophenyl)methoxy]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 587.35 g/mol, XLogP of 6.81, 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]-4-methyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 155551055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).