(3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14BrCl2N — CID 11893943

IUPAC(3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc2c(c1Cl)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C18H14BrCl2N/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)14-8-9-15(20)16(21)18(14)22-17/h1-2,4-9,12-13,17,22H,3H2/t12-,13-,17+/m0/s1
InChIKeyCXKQYUCLXMIULC-GDZNZVCISA-N
MW395.13 g/mol
LogP6.58
Rot. Bonds1

About (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 11893943) has the molecular formula C18H14BrCl2N and a molecular weight of 395.13 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID11893943
Molecular FormulaC18H14BrCl2N
Molecular Weight395.13 g/mol
Exact Mass392.97
IUPAC Name(3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc2c(c1Cl)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C18H14BrCl2N/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)14-8-9-15(20)16(21)18(14)22-17/h1-2,4-9,12-13,17,22H,3H2/t12-,13-,17+/m0/s1
InChIKeyCXKQYUCLXMIULC-GDZNZVCISA-N
XLogP6.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.13
LogP ≤ 56.58
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,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-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,4S,9bR)-6,7-dichloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7331636
(3aS,4R,9bR)-4-(4-bromophenyl)-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 98456210
methyl 4-[(3aR,4R,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 1282307
2-[4-[(3aS,4S,9bR)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 7437938
2-[4-[(3aS,4S,9bS)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenoxy]acetonitrile
CID 11904304
(3aS,4R,9bS)-6,7-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100400
(3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40722914
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854269
(3aS,4R,9bS)-4-(4-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7210991
(3aR,4R,9bR)-4-(4-bromophenyl)-9-chloro-6-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7393612
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126159653
(3aR,4S,9bR)-4-(4-bromophenyl)-6-chloro-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126176497

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 11893943) is (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc2c(c1Cl)N[C@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is CXKQYUCLXMIULC-GDZNZVCISA-N. The full InChI is InChI=1S/C18H14BrCl2N/c19-11-6-4-10(5-7-11)17-13-3-1-2-12(13)14-8-9-15(20)16(21)18(14)22-17/h1-2,4-9,12-13,17,22H,3H2/t12-,13-,17+/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 395.13 g/mol, XLogP of 6.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(4-bromophenyl)-6,7-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 11893943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).