4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid

C15H16N2O4 — CID 167811363

IUPAC4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3CCCCN3C2=O)cc1
InChIInChI=1S/C15H16N2O4/c18-13-12-3-1-2-8-16(12)15(21)17(13)9-10-4-6-11(7-5-10)14(19)20/h4-7,12H,1-3,8-9H2,(H,19,20)
InChIKeyOJBNGMSFFICSLF-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.70
Rot. Bonds3

About 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid

4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid (PubChem CID 167811363) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
PubChem CID167811363
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C3CCCCN3C2=O)cc1
InChIInChI=1S/C15H16N2O4/c18-13-12-3-1-2-8-16(12)15(21)17(13)9-10-4-6-11(7-5-10)14(19)20/h4-7,12H,1-3,8-9H2,(H,19,20)
InChIKeyOJBNGMSFFICSLF-UHFFFAOYSA-N
XLogP1.70
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 42923851
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CID 43446723
(8aR)-2-(1H-pyrazol-5-ylmethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 99781573
(7aR)-2-[[4-[[3-oxo-3-(4-propoxyphenyl)propyl]amino]phenyl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 38112452
4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 59737379
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
7-benzoyl-2-benzyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524207
2-(2-oxo-2-piperidin-1-ylethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 78827345
2,2-dichloro-N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 17052537
(8aR)-2-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94796145
4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
CID 69152557
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-cyclopropylbenzamide
CID 93061603

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid (CID 167811363) is 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)C3CCCCN3C2=O)cc1.
What is the InChIKey of 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid?
The InChIKey is OJBNGMSFFICSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-13-12-3-1-2-8-16(12)15(21)17(13)9-10-4-6-11(7-5-10)14(19)20/h4-7,12H,1-3,8-9H2,(H,19,20).
What are the key properties of 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid?
4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 167811363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).