2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

C30H37N7O — CID 86301684

About 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 86301684) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
• PubChem CID: 86301684
• Molecular Formula: C30H37N7O
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.31
• IUPAC Name: 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
• SMILES: CN1CCCN(Cc2ccc(-c3ccc(C(=O)N4CCCN(C)CC4)cc3-c3cn[nH]c3)c(C#N)c2)CC1
• InChI: InChI=1S/C30H37N7O/c1-34-9-3-11-36(15-13-34)22-23-5-7-27(25(17-23)19-31)28-8-6-24(18-29(28)26-20-32-33-21-26)30(38)37-12-4-10-35(2)14-16-37/h5-8,17-18,20-21H,3-4,9-16,22H2,1-2H3,(H,32,33)
• InChIKey: SJMGUOJNPXGWLF-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 82.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?

The IUPAC name of 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (CID 86301684) is 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.

What is the SMILES notation for 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?

The canonical SMILES for 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is CN1CCCN(Cc2ccc(-c3ccc(C(=O)N4CCCN(C)CC4)cc3-c3cn[nH]c3)c(C#N)c2)CC1.

What is the InChIKey of 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?

The InChIKey is SJMGUOJNPXGWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-34-9-3-11-36(15-13-34)22-23-5-7-27(25(17-23)19-31)28-8-6-24(18-29(28)26-20-32-33-21-26)30(38)37-12-4-10-35(2)14-16-37/h5-8,17-18,20-21H,3-4,9-16,22H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?

2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 511.67 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 86301684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).