2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid

C20H23N3O3 — CID 118274901

IUPAC2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cnc3c(c2)CNC3C(C)C)ccc1C(=O)O
InChIInChI=1S/C20H23N3O3/c1-11(2)17-18-14(9-21-17)7-15(10-22-18)19(24)23-8-13-4-5-16(20(25)26)12(3)6-13/h4-7,10-11,17,21H,8-9H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyQHXGQYDEUMHKCQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.82
Rot. Bonds5

About 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid

2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 118274901) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid
PubChem CID118274901
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cnc3c(c2)CNC3C(C)C)ccc1C(=O)O
InChIInChI=1S/C20H23N3O3/c1-11(2)17-18-14(9-21-17)7-15(10-22-18)19(24)23-8-13-4-5-16(20(25)26)12(3)6-13/h4-7,10-11,17,21H,8-9H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyQHXGQYDEUMHKCQ-UHFFFAOYSA-N
XLogP2.82
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 163872641
2-chloro-4-methylpyrimidine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane
CID 160650589
4-[[[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 123539261
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
2-methyl-4-[[(1-propan-2-ylimidazol-4-yl)methylamino]methyl]benzoic acid
CID 166274115
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
N-[(3-methylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129035027
N-[(3-methylphenyl)methyl]-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109155882
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-[(4-fluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 18148195
N-benzyl-3-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 58277930
(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 158590540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid (CID 118274901) is 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cnc3c(c2)CNC3C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is QHXGQYDEUMHKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-11(2)17-18-14(9-21-17)7-15(10-22-18)19(24)23-8-13-4-5-16(20(25)26)12(3)6-13/h4-7,10-11,17,21H,8-9H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid?
2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 118274901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).