(1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide

C27H23N5O3 — CID 69497239

IUPAC(1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3[C@H]2C(=O)Nc2ccc(-n3ccncc3=O)cc2)cc1
InChIInChI=1S/C27H23N5O3/c1-18-6-8-21(9-7-18)30-27(35)32-17-19-4-2-3-5-23(19)25(32)26(34)29-20-10-12-22(13-11-20)31-15-14-28-16-24(31)33/h2-16,25H,17H2,1H3,(H,29,34)(H,30,35)/t25-/m0/s1
InChIKeyCTIGQGWDLCILAL-VWLOTQADSA-N
MW465.51 g/mol
LogP4.27
Rot. Bonds4

About (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide

(1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide (PubChem CID 69497239) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide.

Molecular Properties

Compound Name(1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
PubChem CID69497239
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name(1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3[C@H]2C(=O)Nc2ccc(-n3ccncc3=O)cc2)cc1
InChIInChI=1S/C27H23N5O3/c1-18-6-8-21(9-7-18)30-27(35)32-17-19-4-2-3-5-23(19)25(32)26(34)29-20-10-12-22(13-11-20)31-15-14-28-16-24(31)33/h2-16,25H,17H2,1H3,(H,29,34)(H,30,35)/t25-/m0/s1
InChIKeyCTIGQGWDLCILAL-VWLOTQADSA-N
XLogP4.27
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1-methyl-5-N-(4-methylphenyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-4,5-dicarboxamide
CID 71081012
2-N-(5-chloro-2-pyridinyl)-1-N-[2-fluoro-4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 58878306
(4R,5S)-3-N-(4-chlorophenyl)-5-methyl-4-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-oxazolidine-3,4-dicarboxamide
CID 66593208
2-N-(4-chlorophenyl)-1-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 11712884
(1R,3S,4S)-4-hydroxy-1-N-[4-(2-oxopyrazin-1-yl)phenyl]cyclopentane-1,3-dicarboxamide
CID 68683077
2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 58878297
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
N-(3-acetamidophenyl)-2-prop-2-enoyl-1,3-dihydroisoindole-1-carboxamide
CID 172889616
tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 68747945
5-chloro-N-[(1R,2S)-2-[[4-(2-oxopyrazin-1-yl)phenyl]carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 157373957

Frequently Asked Questions

What is the IUPAC name of (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The IUPAC name of (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide (CID 69497239) is (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide.
What is the SMILES notation for (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The canonical SMILES for (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide is Cc1ccc(NC(=O)N2Cc3ccccc3[C@H]2C(=O)Nc2ccc(-n3ccncc3=O)cc2)cc1.
What is the InChIKey of (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The InChIKey is CTIGQGWDLCILAL-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-18-6-8-21(9-7-18)30-27(35)32-17-19-4-2-3-5-23(19)25(32)26(34)29-20-10-12-22(13-11-20)31-15-14-28-16-24(31)33/h2-16,25H,17H2,1H3,(H,29,34)(H,30,35)/t25-/m0/s1.
What are the key properties of (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
(1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide has a molecular weight of 465.51 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide is sourced from PubChem (CID 69497239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).