N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide

C31H32N8O — CID 20874917

About N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide

N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide (PubChem CID 20874917) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
• PubChem CID: 20874917
• Molecular Formula: C31H32N8O
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide
• SMILES: CN(CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)Cc1ccccc1
• InChI: InChI=1S/C31H32N8O/c1-37(22-23-12-4-2-5-13-23)21-11-20-32-28(40)19-10-18-27-34-35-31-38(27)26-17-9-8-16-25(26)30-33-29(36-39(30)31)24-14-6-3-7-15-24/h2-9,12-17H,10-11,18-22H2,1H3,(H,32,40)
• InChIKey: VSTOVGHKKJUCHA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 92.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?

The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide (CID 20874917) is N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide.

What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?

The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide is CN(CCCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)Cc1ccccc1.

What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?

The InChIKey is VSTOVGHKKJUCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-37(22-23-12-4-2-5-13-23)21-11-20-32-28(40)19-10-18-27-34-35-31-38(27)26-17-9-8-16-25(26)30-33-29(36-39(30)31)24-14-6-3-7-15-24/h2-9,12-17H,10-11,18-22H2,1H3,(H,32,40).

What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide?

N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide has a molecular weight of 532.65 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl(methyl)amino]propyl]-4-(9-phenyl-2,4,5,7,8,10-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,8,10,12,14-heptaen-3-yl)butanamide is sourced from PubChem (CID 20874917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).