N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C25H27N3O5 — CID 17362630

IUPACN-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCC(C)CNC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C25H27N3O5/c1-15(2)13-26-22(29)16-5-8-18(9-6-16)27-23(30)17-7-10-20-21(12-17)25(32)28(24(20)31)14-19-4-3-11-33-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyPOLBMZFVTWVUFS-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.10
Rot. Bonds7

About N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 17362630) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID17362630
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC NameN-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCC(C)CNC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C25H27N3O5/c1-15(2)13-26-22(29)16-5-8-18(9-6-16)27-23(30)17-7-10-20-21(12-17)25(32)28(24(20)31)14-19-4-3-11-33-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyPOLBMZFVTWVUFS-UHFFFAOYSA-N
XLogP3.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362546
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55531666
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 17362630) is N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is CC(C)CNC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is POLBMZFVTWVUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-15(2)13-26-22(29)16-5-8-18(9-6-16)27-23(30)17-7-10-20-21(12-17)25(32)28(24(20)31)14-19-4-3-11-33-19/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 17362630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).