N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide

C37H34N6O4 — CID 176904793

About N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide

N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide (PubChem CID 176904793) has the molecular formula C37H34N6O4 and a molecular weight of 626.72 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide
• PubChem CID: 176904793
• Molecular Formula: C37H34N6O4
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.26
• IUPAC Name: N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide
• SMILES: COc1ccc(-c2nc(NC(=O)c3ccc(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)cc3c4ccccc4n(C)c23)cc1
• InChI: InChI=1S/C37H34N6O4/c1-40-33-6-4-3-5-31(33)32-23-34(38-35(36(32)40)26-11-17-30(47-2)18-12-26)39-37(44)27-9-7-25(8-10-27)24-41-19-21-42(22-20-41)28-13-15-29(16-14-28)43(45)46/h3-18,23H,19-22,24H2,1-2H3,(H,38,39,44)
• InChIKey: MSAGQJRHRCCGOV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

The IUPAC name of N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide (CID 176904793) is N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide is COc1ccc(-c2nc(NC(=O)c3ccc(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)cc3c4ccccc4n(C)c23)cc1.

What is the InChIKey of N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

The InChIKey is MSAGQJRHRCCGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O4/c1-40-33-6-4-3-5-31(33)32-23-34(38-35(36(32)40)26-11-17-30(47-2)18-12-26)39-37(44)27-9-7-25(8-10-27)24-41-19-21-42(22-20-41)28-13-15-29(16-14-28)43(45)46/h3-18,23H,19-22,24H2,1-2H3,(H,38,39,44).

What are the key properties of N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide?

N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 626.72 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-3-yl]-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 176904793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).