2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide

C22H22N2O4 — CID 28924798

IUPAC2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)NC[C@@H]4CCCO4)cc3C2=O)c1C
InChIInChI=1S/C22H22N2O4/c1-13-5-3-7-19(14(13)2)24-21(26)17-9-8-15(11-18(17)22(24)27)20(25)23-12-16-6-4-10-28-16/h3,5,7-9,11,16H,4,6,10,12H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyDEOAVYJZGKXISS-INIZCTEOSA-N
MW378.43 g/mol
LogP3.01
Rot. Bonds4

About 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide

2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide (PubChem CID 28924798) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
PubChem CID28924798
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)NC[C@@H]4CCCO4)cc3C2=O)c1C
InChIInChI=1S/C22H22N2O4/c1-13-5-3-7-19(14(13)2)24-21(26)17-9-8-15(11-18(17)22(24)27)20(25)23-12-16-6-4-10-28-16/h3,5,7-9,11,16H,4,6,10,12H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyDEOAVYJZGKXISS-INIZCTEOSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 3760785
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 41340050
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
2-(3-methylbutyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262348
2-(4-nitrophenyl)-1,3-dioxo-N-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362684
1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide
CID 18083848
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
2-(furan-2-ylmethyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 7394298
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109153645

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide (CID 28924798) is 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide is Cc1cccc(N2C(=O)c3ccc(C(=O)NC[C@@H]4CCCO4)cc3C2=O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The InChIKey is DEOAVYJZGKXISS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-5-3-7-19(14(13)2)24-21(26)17-9-8-15(11-18(17)22(24)27)20(25)23-12-16-6-4-10-28-16/h3,5,7-9,11,16H,4,6,10,12H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 28924798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).