[(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone

C23H22Cl2N2O2 — CID 41316057

About [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone

[(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone (PubChem CID 41316057) has the molecular formula C23H22Cl2N2O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 41316057
• Molecular Formula: C23H22Cl2N2O2
• Molecular Weight: 429.35 g/mol
• Exact Mass: 428.11
• IUPAC Name: [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone
• SMILES: O=C(c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21)N1CCOCC1
• InChI: InChI=1S/C23H22Cl2N2O2/c24-14-7-8-18(20(25)13-14)21-16-4-1-3-15(16)17-5-2-6-19(22(17)26-21)23(28)27-9-11-29-12-10-27/h1-3,5-8,13,15-16,21,26H,4,9-12H2/t15-,16+,21-/m0/s1
• InChIKey: MZXBRFVCLOJESL-MRUHUIDDSA-N
• XLogP: 5.29
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone (CID 41316057) is [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone is O=C(c1cccc2c1N[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21)N1CCOCC1.

What is the InChIKey of [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is MZXBRFVCLOJESL-MRUHUIDDSA-N. The full InChI is InChI=1S/C23H22Cl2N2O2/c24-14-7-8-18(20(25)13-14)21-16-4-1-3-15(16)17-5-2-6-19(22(17)26-21)23(28)27-9-11-29-12-10-27/h1-3,5-8,13,15-16,21,26H,4,9-12H2/t15-,16+,21-/m0/s1.

What are the key properties of [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone?

[(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 429.35 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,9bS)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 41316057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).