(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17Cl2N — CID 124678021

About (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 124678021) has the molecular formula C19H17Cl2N and a molecular weight of 330.26 g/mol. Its IUPAC name is (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 124678021
• Molecular Formula: C19H17Cl2N
• Molecular Weight: 330.26 g/mol
• Exact Mass: 329.07
• IUPAC Name: (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1Cl)N2
• InChI: InChI=1S/C19H17Cl2N/c1-11-8-9-17-15(10-11)12-4-2-5-13(12)19(22-17)14-6-3-7-16(20)18(14)21/h2-4,6-10,12-13,19,22H,5H2,1H3/t12-,13+,19+/m1/s1
• InChIKey: CDXYLJKHFQKHMA-NQCMUKECSA-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 (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 124678021) is (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1Cl)N2.

What is the InChIKey of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is CDXYLJKHFQKHMA-NQCMUKECSA-N. The full InChI is InChI=1S/C19H17Cl2N/c1-11-8-9-17-15(10-11)12-4-2-5-13(12)19(22-17)14-6-3-7-16(20)18(14)21/h2-4,6-10,12-13,19,22H,5H2,1H3/t12-,13+,19+/m1/s1.

What are the key properties of (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-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 (3aS,4S,9bR)-4-(2,3-dichlorophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 124678021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).