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

C22H24BrN — CID 126180098

IUPAC(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)(C)c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H24BrN/c1-22(2,3)15-12-10-14(11-13-15)20-17-7-4-6-16(17)18-8-5-9-19(23)21(18)24-20/h4-6,8-13,16-17,20,24H,7H2,1-3H3/t16-,17+,20+/m1/s1
InChIKeyKNEIPRMEVFLVMM-UWVAXJGDSA-N
MW382.35 g/mol
LogP6.57
Rot. Bonds1

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

(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126180098) has the molecular formula C22H24BrN and a molecular weight of 382.35 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID126180098
Molecular FormulaC22H24BrN
Molecular Weight382.35 g/mol
Exact Mass381.11
IUPAC Name(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCC(C)(C)c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc1
InChIInChI=1S/C22H24BrN/c1-22(2,3)15-12-10-14(11-13-15)20-17-7-4-6-16(17)18-8-5-9-19(23)21(18)24-20/h4-6,8-13,16-17,20,24H,7H2,1-3H3/t16-,17+,20+/m1/s1
InChIKeyKNEIPRMEVFLVMM-UWVAXJGDSA-N
XLogP6.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 56.57
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 (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-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

(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,9bS)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40606821
(3aR,4R,9bR)-6-bromo-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29121322
(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
(3aS,4R,9bR)-6-bromo-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126174429
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
(4S)-6-bromo-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215830
(3aS,4R,9bS)-6-bromo-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656412
(3aS,4R,9bR)-6-fluoro-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11839259

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126180098) is (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CC(C)(C)c1ccc([C@@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@@H]32)cc1.
What is the InChIKey of (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is KNEIPRMEVFLVMM-UWVAXJGDSA-N. The full InChI is InChI=1S/C22H24BrN/c1-22(2,3)15-12-10-14(11-13-15)20-17-7-4-6-16(17)18-8-5-9-19(23)21(18)24-20/h4-6,8-13,16-17,20,24H,7H2,1-3H3/t16-,17+,20+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 382.35 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-bromo-4-(4-tert-butylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126180098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).