4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid

C19H20N4O3 — CID 170694000

IUPAC4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid
SMILESCC1C(=O)Nc2nccc(-c3cccc(N4CCN(C(=O)O)CC4)c3)c21
InChIInChI=1S/C19H20N4O3/c1-12-16-15(5-6-20-17(16)21-18(12)24)13-3-2-4-14(11-13)22-7-9-23(10-8-22)19(25)26/h2-6,11-12H,7-10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyAJJQVOVPSUMGPG-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.60
Rot. Bonds2

About 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid

4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid (PubChem CID 170694000) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid
PubChem CID170694000
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid
SMILESCC1C(=O)Nc2nccc(-c3cccc(N4CCN(C(=O)O)CC4)c3)c21
InChIInChI=1S/C19H20N4O3/c1-12-16-15(5-6-20-17(16)21-18(12)24)13-3-2-4-14(11-13)22-7-9-23(10-8-22)19(25)26/h2-6,11-12H,7-10H2,1H3,(H,25,26)(H,20,21,24)
InChIKeyAJJQVOVPSUMGPG-UHFFFAOYSA-N
XLogP2.60
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-(3-piperazin-1-ylphenyl)-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 170694015
5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
CID 166108978
4-(3-phenylphenyl)piperazine-1-carboxylic acid
CID 69366548
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylic acid
CID 67608931
tert-butyl 4-[3-fluoro-5-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclobutane]-4-yl)phenyl]piperazine-1-carboxylate
CID 170694005
tert-butyl 4-[3-(5,5-diethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]piperazine-1-carboxylate
CID 174216199
4-[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]piperazine-1-carbaldehyde
CID 109208886
1-[4-[3-(2-ethylpyrazol-3-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887576
4-[3-[2-oxo-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-1-yl]phenyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 122654120
[4-[4-(3-methylphenyl)piperazin-1-yl]-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109205119
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(diethylamino)pyrimidin-4-yl]methanone
CID 109310432
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]methanone
CID 109166494

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid (CID 170694000) is 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid is CC1C(=O)Nc2nccc(-c3cccc(N4CCN(C(=O)O)CC4)c3)c21.
What is the InChIKey of 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is AJJQVOVPSUMGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12-16-15(5-6-20-17(16)21-18(12)24)13-3-2-4-14(11-13)22-7-9-23(10-8-22)19(25)26/h2-6,11-12H,7-10H2,1H3,(H,25,26)(H,20,21,24).
What are the key properties of 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid?
4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170694000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).