(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H17ClN2O3 — CID 1131361

About (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 1131361) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 1131361
• Molecular Formula: C19H17ClN2O3
• Molecular Weight: 356.81 g/mol
• Exact Mass: 356.09
• IUPAC Name: (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc(Cl)c2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21
• InChI: InChI=1S/C19H17ClN2O3/c1-25-16-9-8-15(20)17-13-6-3-7-14(13)18(21-19(16)17)11-4-2-5-12(10-11)22(23)24/h2-6,8-10,13-14,18,21H,7H2,1H3/t13-,14+,18-/m0/s1
• InChIKey: VFMDMFIWJNIQKU-IYOUNJFTSA-N
• XLogP: 5.08
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.81
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 1131361) is (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(Cl)c2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21.

What is the InChIKey of (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is VFMDMFIWJNIQKU-IYOUNJFTSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-25-16-9-8-15(20)17-13-6-3-7-14(13)18(21-19(16)17)11-4-2-5-12(10-11)22(23)24/h2-6,8-10,13-14,18,21H,7H2,1H3/t13-,14+,18-/m0/s1.

What are the key properties of (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 356.81 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bS)-9-chloro-6-methoxy-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 1131361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).