N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C29H38N4O3 — CID 166701395

IUPACN-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCN(c4cccc(C)c4)CC3)cccc2C1=O
InChIInChI=1S/C29H38N4O3/c1-22-8-5-11-24(20-22)32-17-15-31(16-18-32)14-4-3-9-23-10-6-12-25-26(23)21-33(29(25)36)27(13-7-19-34)28(35)30-2/h5-6,8,10-12,19-20,27H,3-4,7,9,13-18,21H2,1-2H3,(H,30,35)
InChIKeyLGOOOFBTJXYOPH-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.19
Rot. Bonds11

About N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 166701395) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound NameN-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
PubChem CID166701395
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC NameN-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCN(c4cccc(C)c4)CC3)cccc2C1=O
InChIInChI=1S/C29H38N4O3/c1-22-8-5-11-24(20-22)32-17-15-31(16-18-32)14-4-3-9-23-10-6-12-25-26(23)21-33(29(25)36)27(13-7-19-34)28(35)30-2/h5-6,8,10-12,19-20,27H,3-4,7,9,13-18,21H2,1-2H3,(H,30,35)
InChIKeyLGOOOFBTJXYOPH-UHFFFAOYSA-N
XLogP3.19
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701563
2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701150
2-[7-[4-[4-cyano-4-(2,4,6-trimethylphenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701480
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994
8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
CID 134581873
2-[7-[(2-fluoro-3-hydroxyphenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145069989
2-[7-[(3-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 145070242
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
2-[7-[(5-amino-2-fluorophenyl)methylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130389120

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The IUPAC name of N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 166701395) is N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCN(c4cccc(C)c4)CC3)cccc2C1=O.
What is the InChIKey of N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The InChIKey is LGOOOFBTJXYOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-22-8-5-11-24(20-22)32-17-15-31(16-18-32)14-4-3-9-23-10-6-12-25-26(23)21-33(29(25)36)27(13-7-19-34)28(35)30-2/h5-6,8,10-12,19-20,27H,3-4,7,9,13-18,21H2,1-2H3,(H,30,35).
What are the key properties of N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 490.65 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 166701395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).