4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide

C32H31N7O3 — CID 23933856

About 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide

4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (PubChem CID 23933856) has the molecular formula C32H31N7O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
• PubChem CID: 23933856
• Molecular Formula: C32H31N7O3
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.25
• IUPAC Name: 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
• SMILES: N#Cc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)cc1
• InChI: InChI=1S/C32H31N7O3/c33-21-23-2-6-25(7-3-23)30(40)36-28-20-27(32(42)39-16-12-35-13-17-39)10-11-29(28)37-14-1-15-38(19-18-37)31(41)26-8-4-24(22-34)5-9-26/h2-11,20,35H,1,12-19H2,(H,36,40)
• InChIKey: LTDPCCTUGLZUPO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 132.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide (CID 23933856) is 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is N#Cc1ccc(C(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)cc1.

What is the InChIKey of 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

The InChIKey is LTDPCCTUGLZUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c33-21-23-2-6-25(7-3-23)30(40)36-28-20-27(32(42)39-16-12-35-13-17-39)10-11-29(28)37-14-1-15-38(19-18-37)31(41)26-8-4-24(22-34)5-9-26/h2-11,20,35H,1,12-19H2,(H,36,40).

What are the key properties of 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide?

4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide has a molecular weight of 561.65 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 23933856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).