3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide

C38H37N5O3 — CID 70198659

About 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide

3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide (PubChem CID 70198659) has the molecular formula C38H37N5O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide
• PubChem CID: 70198659
• Molecular Formula: C38H37N5O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.29
• IUPAC Name: 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide
• SMILES: Cn1c(=O)/c(=C/c2cccc(C(=O)Nc3ccc(CCN4CCN(c5ccccc5)CC4)cc3)c2)[nH]c(=O)/c1=C/c1ccccc1
• InChI: InChI=1S/C38H37N5O3/c1-41-35(27-29-9-4-2-5-10-29)37(45)40-34(38(41)46)26-30-11-8-12-31(25-30)36(44)39-32-17-15-28(16-18-32)19-20-42-21-23-43(24-22-42)33-13-6-3-7-14-33/h2-18,25-27H,19-24H2,1H3,(H,39,44)(H,40,45)/b34-26-,35-27-
• InChIKey: SOQFNQMMZZHDKB-NNBGLWHGSA-N
• XLogP: 3.35
• TPSA: 90.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide?

The IUPAC name of 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide (CID 70198659) is 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide.

What is the SMILES notation for 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide?

The canonical SMILES for 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide is Cn1c(=O)/c(=C/c2cccc(C(=O)Nc3ccc(CCN4CCN(c5ccccc5)CC4)cc3)c2)[nH]c(=O)/c1=C/c1ccccc1.

What is the InChIKey of 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide?

The InChIKey is SOQFNQMMZZHDKB-NNBGLWHGSA-N. The full InChI is InChI=1S/C38H37N5O3/c1-41-35(27-29-9-4-2-5-10-29)37(45)40-34(38(41)46)26-30-11-8-12-31(25-30)36(44)39-32-17-15-28(16-18-32)19-20-42-21-23-43(24-22-42)33-13-6-3-7-14-33/h2-18,25-27H,19-24H2,1H3,(H,39,44)(H,40,45)/b34-26-,35-27-.

What are the key properties of 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide?

3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide has a molecular weight of 611.75 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]benzamide is sourced from PubChem (CID 70198659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).