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

C37H35N5O3 — CID 15860173

IUPAC4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCn1c(=O)/c(=C/c2ccc(C(=O)Nc3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)[nH]c(=O)/c1=C/c1ccccc1
InChIInChI=1S/C37H35N5O3/c1-40-34(25-27-8-4-2-5-9-27)36(44)39-33(37(40)45)24-28-12-16-30(17-13-28)35(43)38-31-18-14-29(15-19-31)26-41-20-22-42(23-21-41)32-10-6-3-7-11-32/h2-19,24-25H,20-23,26H2,1H3,(H,38,43)(H,39,44)/b33-24-,34-25-
InChIKeyUSXFCZHHGQDSSW-LYROKIPLSA-N
MW597.72 g/mol
LogP3.31
Rot. Bonds7

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

4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 15860173) has the molecular formula C37H35N5O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID15860173
Molecular FormulaC37H35N5O3
Molecular Weight597.72 g/mol
Exact Mass597.27
IUPAC Name4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCn1c(=O)/c(=C/c2ccc(C(=O)Nc3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)[nH]c(=O)/c1=C/c1ccccc1
InChIInChI=1S/C37H35N5O3/c1-40-34(25-27-8-4-2-5-9-27)36(44)39-33(37(40)45)24-28-12-16-30(17-13-28)35(43)38-31-18-14-29(15-19-31)26-41-20-22-42(23-21-41)32-10-6-3-7-11-32/h2-19,24-25H,20-23,26H2,1H3,(H,38,43)(H,39,44)/b33-24-,34-25-
InChIKeyUSXFCZHHGQDSSW-LYROKIPLSA-N
XLogP3.31
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 15860174
4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid
CID 144711516
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60510941
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-(phenylcarbamoylamino)benzamide
CID 60510762

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide (CID 15860173) is 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide is Cn1c(=O)/c(=C/c2ccc(C(=O)Nc3ccc(CN4CCN(c5ccccc5)CC4)cc3)cc2)[nH]c(=O)/c1=C/c1ccccc1.
What is the InChIKey of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is USXFCZHHGQDSSW-LYROKIPLSA-N. The full InChI is InChI=1S/C37H35N5O3/c1-40-34(25-27-8-4-2-5-9-27)36(44)39-33(37(40)45)24-28-12-16-30(17-13-28)35(43)38-31-18-14-29(15-19-31)26-41-20-22-42(23-21-41)32-10-6-3-7-11-32/h2-19,24-25H,20-23,26H2,1H3,(H,38,43)(H,39,44)/b33-24-,34-25-.
What are the key properties of 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide?
4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 597.72 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 15860173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).