N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine

C26H23N3O2 — CID 7122833

About N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine

N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine (PubChem CID 7122833) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine.

Molecular Properties

• Compound Name: N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine
• PubChem CID: 7122833
• Molecular Formula: C26H23N3O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.18
• IUPAC Name: N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine
• SMILES: Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc1)N2
• InChI: InChI=1S/C26H23N3O2/c1-17-5-14-25-24(15-17)22-3-2-4-23(22)26(28-25)19-8-10-20(11-9-19)27-16-18-6-12-21(13-7-18)29(30)31/h2-3,5-16,22-23,26,28H,4H2,1H3/b27-16+/t22-,23-,26+/m1/s1
• InChIKey: VOPFGQSZFQTNNB-VNCGKFBJSA-N
• XLogP: 6.48
• TPSA: 67.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	6.48
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': 'imine_1', '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 N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine?

The IUPAC name of N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine (CID 7122833) is N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine.

What is the SMILES notation for N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine?

The canonical SMILES for N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine is Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc1)N2.

What is the InChIKey of N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine?

The InChIKey is VOPFGQSZFQTNNB-VNCGKFBJSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-17-5-14-25-24(15-17)22-3-2-4-23(22)26(28-25)19-8-10-20(11-9-19)27-16-18-6-12-21(13-7-18)29(30)31/h2-3,5-16,22-23,26,28H,4H2,1H3/b27-16+/t22-,23-,26+/m1/s1.

What are the key properties of N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine?

N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine has a molecular weight of 409.49 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aR,4R,9bR)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 7122833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).