(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17Cl2N — CID 29122103

IUPAC(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1c(Cl)ccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C19H17Cl2N/c1-11-16(20)10-9-14-12-6-4-7-13(12)19(22-18(11)14)15-5-2-3-8-17(15)21/h2-6,8-10,12-13,19,22H,7H2,1H3/t12-,13-,19+/m1/s1
InChIKeySOWPDFUJTZCUGX-VPZZIHKRSA-N
MW330.26 g/mol
LogP6.13
Rot. Bonds1

About (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 29122103) has the molecular formula C19H17Cl2N and a molecular weight of 330.26 g/mol. Its IUPAC name is (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID29122103
Molecular FormulaC19H17Cl2N
Molecular Weight330.26 g/mol
Exact Mass329.07
IUPAC Name(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCc1c(Cl)ccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C19H17Cl2N/c1-11-16(20)10-9-14-12-6-4-7-13(12)19(22-18(11)14)15-5-2-3-8-17(15)21/h2-6,8-10,12-13,19,22H,7H2,1H3/t12-,13-,19+/m1/s1
InChIKeySOWPDFUJTZCUGX-VPZZIHKRSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 56.13
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'}

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Related Compounds

(3aS,4S,9bR)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124678009
(3aS,4S,9bS)-7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40544257
7-chloro-4-(2,3-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 23770632
(3aR,4S,9bR)-7-chloro-4-(2-fluorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157542
7-chloro-4-(2,6-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243004
7-chloro-4-(2,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241408
(3aR,4S,9bS)-4-(2,3-dichlorophenyl)-6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656079
(3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40722914
(3aS,4S,9bR)-4-(2-chlorophenyl)-6,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29122092
6,9-dichloro-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239520
(3aR,4S,9bR)-8-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126157838
(3aR,4S,9bR)-6-chloro-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6973768

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 29122103) is (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1c(Cl)ccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is SOWPDFUJTZCUGX-VPZZIHKRSA-N. The full InChI is InChI=1S/C19H17Cl2N/c1-11-16(20)10-9-14-12-6-4-7-13(12)19(22-18(11)14)15-5-2-3-8-17(15)21/h2-6,8-10,12-13,19,22H,7H2,1H3/t12-,13-,19+/m1/s1.
What are the key properties of (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 330.26 g/mol, XLogP of 6.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-7-chloro-4-(2-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 29122103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).