naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

C29H22N2O4 — CID 7984995

About naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate

naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (PubChem CID 7984995) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
• PubChem CID: 7984995
• Molecular Formula: C29H22N2O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.16
• IUPAC Name: naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
• SMILES: O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C29H22N2O4/c32-29(35-22-16-13-18-5-1-2-6-20(18)17-22)26-10-4-9-25-23-7-3-8-24(23)27(30-28(25)26)19-11-14-21(15-12-19)31(33)34/h1-7,9-17,23-24,27,30H,8H2/t23-,24-,27-/m1/s1
• InChIKey: LPWKMALQNCFLOY-FKCDAAJZSA-N
• XLogP: 6.79
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The IUPAC name of naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate (CID 7984995) is naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate.

What is the SMILES notation for naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The canonical SMILES for naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is O=C(Oc1ccc2ccccc2c1)c1cccc2c1N[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@@H]21.

What is the InChIKey of naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

The InChIKey is LPWKMALQNCFLOY-FKCDAAJZSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-29(35-22-16-13-18-5-1-2-6-20(18)17-22)26-10-4-9-25-23-7-3-8-24(23)27(30-28(25)26)19-11-14-21(15-12-19)31(33)34/h1-7,9-17,23-24,27,30H,8H2/t23-,24-,27-/m1/s1.

What are the key properties of naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate?

naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl (3aR,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate is sourced from PubChem (CID 7984995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).