9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide

C40H44N8O2 — CID 10556377

About 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide

9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide (PubChem CID 10556377) has the molecular formula C40H44N8O2 and a molecular weight of 668.85 g/mol. Its IUPAC name is 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide.

Molecular Properties

• Compound Name: 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide
• PubChem CID: 10556377
• Molecular Formula: C40H44N8O2
• Molecular Weight: 668.85 g/mol
• Exact Mass: 668.36
• IUPAC Name: 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide
• SMILES: Cc1cccc2nc3cccc(C(=O)NCCCCN4CCN(CCCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12
• InChI: InChI=1S/C40H44N8O2/c1-27-11-7-15-31-35(27)45-37-29(13-9-17-33(37)43-31)39(49)41-19-3-5-21-47-23-25-48(26-24-47)22-6-4-20-42-40(50)30-14-10-18-34-38(30)46-36-28(2)12-8-16-32(36)44-34/h7-18H,3-6,19-26H2,1-2H3,(H,41,49)(H,42,50)
• InChIKey: BLJDSTMKMJSVJU-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.85
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?

The IUPAC name of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide (CID 10556377) is 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide.

What is the SMILES notation for 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?

The canonical SMILES for 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide is Cc1cccc2nc3cccc(C(=O)NCCCCN4CCN(CCCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12.

What is the InChIKey of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?

The InChIKey is BLJDSTMKMJSVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8O2/c1-27-11-7-15-31-35(27)45-37-29(13-9-17-33(37)43-31)39(49)41-19-3-5-21-47-23-25-48(26-24-47)22-6-4-20-42-40(50)30-14-10-18-34-38(30)46-36-28(2)12-8-16-32(36)44-34/h7-18H,3-6,19-26H2,1-2H3,(H,41,49)(H,42,50).

What are the key properties of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?

9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide has a molecular weight of 668.85 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide is sourced from PubChem (CID 10556377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).