[(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C28H25ClN2O — CID 27002842

About [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 27002842) has the molecular formula C28H25ClN2O and a molecular weight of 440.97 g/mol. Its IUPAC name is [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
• PubChem CID: 27002842
• Molecular Formula: C28H25ClN2O
• Molecular Weight: 440.97 g/mol
• Exact Mass: 440.17
• IUPAC Name: [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
• SMILES: O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCc2ccccc21
• InChI: InChI=1S/C28H25ClN2O/c29-21-13-10-19(11-14-21)27-23-8-3-7-22(23)24-17-20(12-15-25(24)30-27)28(32)31-16-4-6-18-5-1-2-9-26(18)31/h1-3,5,7,9-15,17,22-23,27,30H,4,6,8,16H2/t22-,23-,27+/m1/s1
• InChIKey: YMDXXZNDQQUJMI-NOTUOJBMSA-N
• XLogP: 6.76
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.97
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
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 [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The IUPAC name of [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 27002842) is [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

What is the SMILES notation for [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The canonical SMILES for [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCc2ccccc21.

What is the InChIKey of [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

The InChIKey is YMDXXZNDQQUJMI-NOTUOJBMSA-N. The full InChI is InChI=1S/C28H25ClN2O/c29-21-13-10-19(11-14-21)27-23-8-3-7-22(23)24-17-20(12-15-25(24)30-27)28(32)31-16-4-6-18-5-1-2-9-26(18)31/h1-3,5,7,9-15,17,22-23,27,30H,4,6,8,16H2/t22-,23-,27+/m1/s1.

What are the key properties of [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?

[(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 440.97 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 27002842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).