N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide

C38H39N5O4 — CID 22405154

About N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide

N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide (PubChem CID 22405154) has the molecular formula C38H39N5O4 and a molecular weight of 629.76 g/mol. Its IUPAC name is N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
• PubChem CID: 22405154
• Molecular Formula: C38H39N5O4
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.30
• IUPAC Name: N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide
• SMILES: Cc1ccc(-c2ccccc2C(=O)N(C)c2ccc(C(=O)N3CCC(=O)N(CC(=O)N4CCN(C)CC4)c4ccccc43)cc2)cc1
• InChI: InChI=1S/C38H39N5O4/c1-27-12-14-28(15-13-27)31-8-4-5-9-32(31)38(47)40(3)30-18-16-29(17-19-30)37(46)42-21-20-35(44)43(34-11-7-6-10-33(34)42)26-36(45)41-24-22-39(2)23-25-41/h4-19H,20-26H2,1-3H3
• InChIKey: GFSNMMGWOHSCRN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 84.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?

The IUPAC name of N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide (CID 22405154) is N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide.

What is the SMILES notation for N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?

The canonical SMILES for N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide is Cc1ccc(-c2ccccc2C(=O)N(C)c2ccc(C(=O)N3CCC(=O)N(CC(=O)N4CCN(C)CC4)c4ccccc43)cc2)cc1.

What is the InChIKey of N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?

The InChIKey is GFSNMMGWOHSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O4/c1-27-12-14-28(15-13-27)31-8-4-5-9-32(31)38(47)40(3)30-18-16-29(17-19-30)37(46)42-21-20-35(44)43(34-11-7-6-10-33(34)42)26-36(45)41-24-22-39(2)23-25-41/h4-19H,20-26H2,1-3H3.

What are the key properties of N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide?

N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide has a molecular weight of 629.76 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-(4-methylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 22405154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).