N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide

C20H18Cl2N2O — CID 1115707

About N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide

N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide (PubChem CID 1115707) has the molecular formula C20H18Cl2N2O and a molecular weight of 373.28 g/mol. Its IUPAC name is N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
• PubChem CID: 1115707
• Molecular Formula: C20H18Cl2N2O
• Molecular Weight: 373.28 g/mol
• Exact Mass: 372.08
• IUPAC Name: N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
• SMILES: CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2
• InChI: InChI=1S/C20H18Cl2N2O/c1-11(25)23-13-6-8-19-17(10-13)14-3-2-4-15(14)20(24-19)16-7-5-12(21)9-18(16)22/h2-3,5-10,14-15,20,24H,4H2,1H3,(H,23,25)/t14-,15+,20+/m1/s1
• InChIKey: PKAWVAYJGJHNQI-SIFCLUCFSA-N
• XLogP: 5.78
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.28
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide?

The IUPAC name of N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide (CID 1115707) is N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide.

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

The canonical SMILES for N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide is CC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)N2.

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

The InChIKey is PKAWVAYJGJHNQI-SIFCLUCFSA-N. The full InChI is InChI=1S/C20H18Cl2N2O/c1-11(25)23-13-6-8-19-17(10-13)14-3-2-4-15(14)20(24-19)16-7-5-12(21)9-18(16)22/h2-3,5-10,14-15,20,24H,4H2,1H3,(H,23,25)/t14-,15+,20+/m1/s1.

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

N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide has a molecular weight of 373.28 g/mol, XLogP of 5.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide is sourced from PubChem (CID 1115707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).