(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H22BrN — CID 29121322

IUPAC(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C21H22BrN/c1-13(2)14-9-11-15(12-10-14)20-17-6-3-5-16(17)18-7-4-8-19(22)21(18)23-20/h3-5,7-13,16-17,20,23H,6H2,1-2H3/t16-,17-,20+/m1/s1
InChIKeyRROLBERKZZPWIA-HLIPFELVSA-N
MW368.32 g/mol
LogP6.40
Rot. Bonds2

About (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29121322) has the molecular formula C21H22BrN and a molecular weight of 368.32 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29121322
Molecular FormulaC21H22BrN
Molecular Weight368.32 g/mol
Exact Mass367.09
IUPAC Name(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C21H22BrN/c1-13(2)14-9-11-15(12-10-14)20-17-6-3-5-16(17)18-7-4-8-19(22)21(18)23-20/h3-5,7-13,16-17,20,23H,6H2,1-2H3/t16-,17-,20+/m1/s1
InChIKeyRROLBERKZZPWIA-HLIPFELVSA-N
XLogP6.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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

Launch Full Analysis

Related Compounds

(3aS,4R,9bS)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40606821
6-propan-2-yl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239129
(3aR,4R,9bR)-6-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144432
(3aR,4S,9bR)-6-bromo-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29146070
(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126180098
(3aS,4R,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880752
(3aS,4S,9bS)-6-bromo-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7304906
(3aR,4R,9bR)-6-bromo-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124832361
4-(4-chlorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239425
(3aR,4S,9bS)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-7-carboxylic acid
CID 1280651
(3aR,4S,9bR)-4-(4-fluorophenyl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29144602
(4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215830

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29121322) is (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is RROLBERKZZPWIA-HLIPFELVSA-N. The full InChI is InChI=1S/C21H22BrN/c1-13(2)14-9-11-15(12-10-14)20-17-6-3-5-16(17)18-7-4-8-19(22)21(18)23-20/h3-5,7-13,16-17,20,23H,6H2,1-2H3/t16-,17-,20+/m1/s1.
What are the key properties of (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 368.32 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29121322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).