(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C25H21ClN2O3 — CID 21215799

About (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 21215799) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 21215799
• Molecular Formula: C25H21ClN2O3
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.12
• IUPAC Name: (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)C1CC=CC21
• InChI: InChI=1S/C25H21ClN2O3/c26-18-11-7-16(8-12-18)15-31-19-13-9-17(10-14-19)24-21-4-1-3-20(21)22-5-2-6-23(28(29)30)25(22)27-24/h1-3,5-14,20-21,24,27H,4,15H2/t20?,21?,24-/m1/s1
• InChIKey: UPFVOOAXTZUYRN-SLXFGWRHSA-N
• XLogP: 6.65
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	6.65
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 (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 21215799) is (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)C1CC=CC21.

What is the InChIKey of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is UPFVOOAXTZUYRN-SLXFGWRHSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-18-11-7-16(8-12-18)15-31-19-13-9-17(10-14-19)24-21-4-1-3-20(21)22-5-2-6-23(28(29)30)25(22)27-24/h1-3,5-14,20-21,24,27H,4,15H2/t20?,21?,24-/m1/s1.

What are the key properties of (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 432.91 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 21215799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).