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

C19H17Cl2N — CID 40722914

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

(3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40722914) has the molecular formula C19H17Cl2N and a molecular weight of 330.26 g/mol. Its IUPAC name is (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 40722914
• Molecular Formula: C19H17Cl2N
• Molecular Weight: 330.26 g/mol
• Exact Mass: 329.07
• IUPAC Name: (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1c(Cl)ccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21
• InChI: InChI=1S/C19H17Cl2N/c1-11-17(21)10-9-16-14-3-2-4-15(14)19(22-18(11)16)12-5-7-13(20)8-6-12/h2-3,5-10,14-15,19,22H,4H2,1H3/t14-,15+,19+/m0/s1
• InChIKey: KNELOOYDIZEVJM-QMTMVMCOSA-N
• XLogP: 6.13
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.26
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40722914) is (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1c(Cl)ccc2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21.

What is the InChIKey of (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is KNELOOYDIZEVJM-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H17Cl2N/c1-11-17(21)10-9-16-14-3-2-4-15(14)19(22-18(11)16)12-5-7-13(20)8-6-12/h2-3,5-10,14-15,19,22H,4H2,1H3/t14-,15+,19+/m0/s1.

What are the key properties of (3aR,4S,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bS)-7-chloro-4-(4-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,9bS)-7-chloro-4-(4-chlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40722914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).