[(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

C29H22ClNO — CID 26475658

About [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone

[(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (PubChem CID 26475658) has the molecular formula C29H22ClNO and a molecular weight of 435.95 g/mol. Its IUPAC name is [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• PubChem CID: 26475658
• Molecular Formula: C29H22ClNO
• Molecular Weight: 435.95 g/mol
• Exact Mass: 435.14
• IUPAC Name: [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C29H22ClNO/c30-20-16-25-22-13-7-15-24(22)27(23-14-6-11-18-8-4-5-12-21(18)23)31-28(25)26(17-20)29(32)19-9-2-1-3-10-19/h1-14,16-17,22,24,27,31H,15H2/t22-,24-,27-/m1/s1
• InChIKey: NHXADBBAVOJIAK-LSCGWGKXSA-N
• XLogP: 7.55
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.95
LogP ≤ 5	7.55
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': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The IUPAC name of [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone (CID 26475658) is [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone.

What is the SMILES notation for [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The canonical SMILES for [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@H](c1cccc3ccccc13)[C@@H]1CC=C[C@@H]21.

What is the InChIKey of [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

The InChIKey is NHXADBBAVOJIAK-LSCGWGKXSA-N. The full InChI is InChI=1S/C29H22ClNO/c30-20-16-25-22-13-7-15-24(22)27(23-14-6-11-18-8-4-5-12-21(18)23)31-28(25)26(17-20)29(32)19-9-2-1-3-10-19/h1-14,16-17,22,24,27,31H,15H2/t22-,24-,27-/m1/s1.

What are the key properties of [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone?

[(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone has a molecular weight of 435.95 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,9bR)-8-chloro-4-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone is sourced from PubChem (CID 26475658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).