(3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H23Br2NO2 — CID 126170139

IUPAC(3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H23Br2NO2/c1-30-23-14-17(13-22(28)26(23)31-15-16-7-3-2-4-8-16)24-19-10-5-9-18(19)20-11-6-12-21(27)25(20)29-24/h2-9,11-14,18-19,24,29H,10,15H2,1H3/t18-,19+,24+/m1/s1
InChIKeyYTWMMQXYIDOFRT-IMWIBFENSA-N
MW541.28 g/mol
LogP7.63
Rot. Bonds5

About (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126170139) has the molecular formula C26H23Br2NO2 and a molecular weight of 541.28 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126170139
Molecular FormulaC26H23Br2NO2
Molecular Weight541.28 g/mol
Exact Mass539.01
IUPAC Name(3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCOc1cc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H23Br2NO2/c1-30-23-14-17(13-22(28)26(23)31-15-16-7-3-2-4-8-16)24-19-10-5-9-18(19)20-11-6-12-21(27)25(20)29-24/h2-9,11-14,18-19,24,29H,10,15H2,1H3/t18-,19+,24+/m1/s1
InChIKeyYTWMMQXYIDOFRT-IMWIBFENSA-N
XLogP7.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.28
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 126160450
(3aS,4S,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methoxy-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173817
(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174023
(3aS,4R,9bS)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126165178
4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2980676
(3aS,4S,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 94842623
(3aR,4R,9bR)-4-(3-bromo-4,5-dimethoxyphenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 27136786
(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126156552
(3aR,4R,9bS)-4-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126177332
(3aS,4R,9bR)-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,8-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 22193666
(3aS,4R,9bR)-8-bromo-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157343
(3aS,4R,9bR)-4-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-8-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159009

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126170139) is (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YTWMMQXYIDOFRT-IMWIBFENSA-N. The full InChI is InChI=1S/C26H23Br2NO2/c1-30-23-14-17(13-22(28)26(23)31-15-16-7-3-2-4-8-16)24-19-10-5-9-18(19)20-11-6-12-21(27)25(20)29-24/h2-9,11-14,18-19,24,29H,10,15H2,1H3/t18-,19+,24+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 541.28 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-bromo-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126170139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).