(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H15Cl2N — CID 668739

IUPAC(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C18H15Cl2N/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2/t14-,15+,18-/m0/s1
InChIKeyVFLNARZAHJYLBO-DAYGRLMNSA-N
MW316.23 g/mol
LogP5.82
Rot. Bonds1

About (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 668739) has the molecular formula C18H15Cl2N and a molecular weight of 316.23 g/mol. Its IUPAC name is (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID668739
Molecular FormulaC18H15Cl2N
Molecular Weight316.23 g/mol
Exact Mass315.06
IUPAC Name(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESClc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C18H15Cl2N/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2/t14-,15+,18-/m0/s1
InChIKeyVFLNARZAHJYLBO-DAYGRLMNSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 55.82
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,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

(3aR,4R,9bR)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6919311
(3aS,4S,9bS)-4-(4-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898166
(3aR,4R,9bS)-4-(4-chlorophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11880302
(3aS,4S,9bR)-8-chloro-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6541815
4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436
8-chloro-4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240746
4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239337
(3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7069449
(3aS,4S,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 11891814
(4S)-4-(4-chlorophenyl)-8-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 21215767
4-(4-chlorophenyl)-N,N-diethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine
CID 17239339
8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240125

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 668739) is (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc([C@@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is VFLNARZAHJYLBO-DAYGRLMNSA-N. The full InChI is InChI=1S/C18H15Cl2N/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2/t14-,15+,18-/m0/s1.
What are the key properties of (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
(3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 316.23 g/mol, XLogP of 5.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bS)-8-chloro-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 668739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).