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

C27H26N2O4 — CID 21215686

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

(4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 21215686) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 21215686
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1ccc(C)c2c1N[C@H](c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C1CC=CC21
• InChI: InChI=1S/C27H26N2O4/c1-17-6-15-24(32-2)27-25(17)22-4-3-5-23(22)26(28-27)19-9-13-21(14-10-19)33-16-18-7-11-20(12-8-18)29(30)31/h3-4,6-15,22-23,26,28H,5,16H2,1-2H3/t22?,23?,26-/m1/s1
• InChIKey: QMODIBWKRXABQU-QGPIEZSZSA-N
• XLogP: 6.32
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	6.32
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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 21215686) is (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1ccc(C)c2c1N[C@H](c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C1CC=CC21.

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

The InChIKey is QMODIBWKRXABQU-QGPIEZSZSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17-6-15-24(32-2)27-25(17)22-4-3-5-23(22)26(28-27)19-9-13-21(14-10-19)33-16-18-7-11-20(12-8-18)29(30)31/h3-4,6-15,22-23,26,28H,5,16H2,1-2H3/t22?,23?,26-/m1/s1.

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

(4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 442.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-methoxy-9-methyl-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 21215686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).