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

C25H24N4O4 — CID 56513537

IUPACN-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1nccn1Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C25H24N4O4/c1-16-26-10-11-28(16)14-17-4-7-19(8-5-17)27-23(30)18-6-9-21-22(13-18)25(32)29(24(21)31)15-20-3-2-12-33-20/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,27,30)
InChIKeyRQESYCXIMZACDQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.27
Rot. Bonds6

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

N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 56513537) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID56513537
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCc1nccn1Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C25H24N4O4/c1-16-26-10-11-28(16)14-17-4-7-19(8-5-17)27-23(30)18-6-9-21-22(13-18)25(32)29(24(21)31)15-20-3-2-12-33-20/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,27,30)
InChIKeyRQESYCXIMZACDQ-UHFFFAOYSA-N
XLogP3.27
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-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-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
N-[4-(2-methylpropylcarbamoyl)phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362630
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
N-(5-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 2231784
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 2867614
N-(3-acetamido-4-fluorophenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55531666
N-(3,4-dimethylphenyl)-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43919290
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362546
4-cyclopentyloxy-3-methoxy-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]benzamide
CID 56506249

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 56513537) is N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is Cc1nccn1Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is RQESYCXIMZACDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-26-10-11-28(16)14-17-4-7-19(8-5-17)27-23(30)18-6-9-21-22(13-18)25(32)29(24(21)31)15-20-3-2-12-33-20/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,27,30).
What are the key properties of N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 56513537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).