(4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide

C28H35N5O3 — CID 67692170

IUPAC(4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCN(CCN1CCN(C)CC1)C(=O)C1=CC/C(=c2/[nH]c(=O)/c(=C/c3ccccc3)n(C)c2=O)C=C1
InChIInChI=1S/C28H35N5O3/c1-4-33(19-18-32-16-14-30(2)15-17-32)27(35)23-12-10-22(11-13-23)25-28(36)31(3)24(26(34)29-25)20-21-8-6-5-7-9-21/h5-10,12-13,20H,4,11,14-19H2,1-3H3,(H,29,34)/b24-20-,25-22+
InChIKeyBLJQGCXWJYQSEE-OCIXBMBBSA-N
MW489.62 g/mol
LogP0.04
Rot. Bonds6

About (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide

(4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 67692170) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID67692170
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name(4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESCCN(CCN1CCN(C)CC1)C(=O)C1=CC/C(=c2/[nH]c(=O)/c(=C/c3ccccc3)n(C)c2=O)C=C1
InChIInChI=1S/C28H35N5O3/c1-4-33(19-18-32-16-14-30(2)15-17-32)27(35)23-12-10-22(11-13-23)25-28(36)31(3)24(26(34)29-25)20-21-8-6-5-7-9-21/h5-10,12-13,20H,4,11,14-19H2,1-3H3,(H,29,34)/b24-20-,25-22+
InChIKeyBLJQGCXWJYQSEE-OCIXBMBBSA-N
XLogP0.04
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 67692170) is (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide is CCN(CCN1CCN(C)CC1)C(=O)C1=CC/C(=c2/[nH]c(=O)/c(=C/c3ccccc3)n(C)c2=O)C=C1.
What is the InChIKey of (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BLJQGCXWJYQSEE-OCIXBMBBSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-4-33(19-18-32-16-14-30(2)15-17-32)27(35)23-12-10-22(11-13-23)25-28(36)31(3)24(26(34)29-25)20-21-8-6-5-7-9-21/h5-10,12-13,20H,4,11,14-19H2,1-3H3,(H,29,34)/b24-20-,25-22+.
What are the key properties of (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide?
(4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]-N-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 67692170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).