4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide

C29H31N5O2 — CID 158007086

IUPAC4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
SMILESCC(CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(N3CCN(C)CC3)cc1)=NC2)c1ccccn1
InChIInChI=1S/C29H31N5O2/c1-20(26-5-3-4-12-30-26)17-27(35)22-6-7-23-19-31-28(25(23)18-22)32-29(36)21-8-10-24(11-9-21)34-15-13-33(2)14-16-34/h3-12,18,20H,13-17,19H2,1-2H3,(H,31,32,36)
InChIKeyFEKQLUNENZLSGD-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.90
Rot. Bonds6

About 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide

4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide (PubChem CID 158007086) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
PubChem CID158007086
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
SMILESCC(CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(N3CCN(C)CC3)cc1)=NC2)c1ccccn1
InChIInChI=1S/C29H31N5O2/c1-20(26-5-3-4-12-30-26)17-27(35)22-6-7-23-19-31-28(25(23)18-22)32-29(36)21-8-10-24(11-9-21)34-15-13-33(2)14-16-34/h3-12,18,20H,13-17,19H2,1-2H3,(H,31,32,36)
InChIKeyFEKQLUNENZLSGD-UHFFFAOYSA-N
XLogP3.90
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 159704032
N-benzyl-3-[(4-fluorobenzoyl)amino]-1H-isoindole-5-carboxamide;N-benzyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-isoindole-5-carboxamide;1-methylpiperazine
CID 159528313
N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162080694
3-[[4-(2,6-dimethylmorpholin-4-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-isoindole-5-carboxamide
CID 162137605
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 146955895
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylcyclopropyl)-1H-isoindole-5-carboxamide
CID 160693192
N-[2-(2,6-dichloro-3,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 152979565
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 149293464
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 78804591
4-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043983
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 162386859
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide (CID 158007086) is 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide is CC(CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(N3CCN(C)CC3)cc1)=NC2)c1ccccn1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
The InChIKey is FEKQLUNENZLSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-20(26-5-3-4-12-30-26)17-27(35)22-6-7-23-19-31-28(25(23)18-22)32-29(36)21-8-10-24(11-9-21)34-15-13-33(2)14-16-34/h3-12,18,20H,13-17,19H2,1-2H3,(H,31,32,36).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide?
4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-[6-(3-pyridin-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide is sourced from PubChem (CID 158007086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).