(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19ClN2O4 — CID 7433694

About (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 7433694) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 7433694
• Molecular Formula: C20H19ClN2O4
• Molecular Weight: 386.84 g/mol
• Exact Mass: 386.10
• IUPAC Name: (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc(OC)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cc([N+](=O)[O-])ccc1Cl)N2
• InChI: InChI=1S/C20H19ClN2O4/c1-26-12-9-15-13-4-3-5-14(13)19(22-20(15)18(10-12)27-2)16-8-11(23(24)25)6-7-17(16)21/h3-4,6-10,13-14,19,22H,5H2,1-2H3/t13-,14-,19-/m1/s1
• InChIKey: QFZRMCUSDMLCHR-PJIJBLCYSA-N
• XLogP: 5.09
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.84
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 7433694) is (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc(OC)c2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cc([N+](=O)[O-])ccc1Cl)N2.

What is the InChIKey of (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is QFZRMCUSDMLCHR-PJIJBLCYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-26-12-9-15-13-4-3-5-14(13)19(22-20(15)18(10-12)27-2)16-8-11(23(24)25)6-7-17(16)21/h3-4,6-10,13-14,19,22H,5H2,1-2H3/t13-,14-,19-/m1/s1.

What are the key properties of (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 386.84 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-6,8-dimethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 7433694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).