2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one

C25H30N2O8 — CID 69005269

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one
SMILESCc1cc(-c2cccnc2)cc2c1C(=O)N(CCC(C)C)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22N2O.C6H8O7/c1-13(2)6-8-21-12-17-10-16(15-5-4-7-20-11-15)9-14(3)18(17)19(21)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,7,9-11,13H,6,8,12H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXKGQRSILOXSDID-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.81
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one

2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 69005269) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one
PubChem CID69005269
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one
SMILESCc1cc(-c2cccnc2)cc2c1C(=O)N(CCC(C)C)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H22N2O.C6H8O7/c1-13(2)6-8-21-12-17-10-16(15-5-4-7-20-11-15)9-14(3)18(17)19(21)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,7,9-11,13H,6,8,12H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXKGQRSILOXSDID-UHFFFAOYSA-N
XLogP2.81
TPSA165.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one
CID 143527073
4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747387
3-(3-methylbutyl)-2-pyridin-3-ylquinazolin-4-one
CID 23819331
(1R,9S)-11-(3-methylbutyl)-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645158
2-butyl-7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-3H-isoindol-1-one
CID 123254459
3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid
CID 56861496
7-methyl-5-[[morpholin-4-yl(pyridin-3-yl)methyl]amino]-2-(2,2,2-trifluoroethyl)-3H-isoindol-1-one
CID 123880101
3-[4-(4-pyridin-3-ylphenyl)phenyl]propanoic acid
CID 171697660
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
ethyl 1-(3-methylbutyl)-5-pyridin-3-yltriazole-4-carboxylate
CID 102642365
2-(2-methoxyethyl)-7-methyl-5-pyridin-3-yl-1,3-dihydroisoindole-1-carbaldehyde
CID 174579254
(3R)-1-(9-hydroxy-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methylpentane-1,4-dione
CID 95201585

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one (CID 69005269) is 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one is Cc1cc(-c2cccnc2)cc2c1C(=O)N(CCC(C)C)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is XKGQRSILOXSDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O.C6H8O7/c1-13(2)6-8-21-12-17-10-16(15-5-4-7-20-11-15)9-14(3)18(17)19(21)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,7,9-11,13H,6,8,12H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one?
2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 486.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 69005269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).