2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid

C19H15N5O5 — CID 87262978

IUPAC2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ncccc3n2n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H15N5O5/c25-13(26)9-21-18(28)14-15(27)17-22-16-12(7-4-8-20-16)24(17)23(19(14)29)10-11-5-2-1-3-6-11/h1-8,27H,9-10H2,(H,21,28)(H,25,26)
InChIKeyQAAYAFGFKDITNQ-UHFFFAOYSA-N
MW393.36 g/mol
LogP0.61
Rot. Bonds5

About 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid

2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid (PubChem CID 87262978) has the molecular formula C19H15N5O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid
PubChem CID87262978
Molecular FormulaC19H15N5O5
Molecular Weight393.36 g/mol
Exact Mass393.11
IUPAC Name2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ncccc3n2n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H15N5O5/c25-13(26)9-21-18(28)14-15(27)17-22-16-12(7-4-8-20-16)24(17)23(19(14)29)10-11-5-2-1-3-6-11/h1-8,27H,9-10H2,(H,21,28)(H,25,26)
InChIKeyQAAYAFGFKDITNQ-UHFFFAOYSA-N
XLogP0.61
TPSA138.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid 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

2-[(1-benzyl-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
CID 54738396
2-[(5-benzyl-8-hydroxy-6-oxoimidazo[1,2-b]pyridazine-7-carbonyl)amino]acetic acid
CID 67086352
2-[[1-(cyclopropylmethyl)-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
CID 54738404
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
CID 54751146
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-[[1-benzyl-4-hydroxy-6-oxo-2-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 135929042
2-[[1-[(2,6-difluorophenyl)methyl]-4-hydroxy-2-oxopyrrolo[1,2-b]pyridazine-3-carbonyl]amino]acetic acid
CID 54751148
2-[[4-hydroxy-2-oxo-1-[(4-quinolin-5-ylphenyl)methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747787
2-[(1-benzyl-4-hydroxy-2-oxo-6-propoxyquinoline-3-carbonyl)amino]acetic acid
CID 143432319
2-[[1-benzyl-4-hydroxy-5-(naphthalen-1-ylcarbamoyl)-2-oxopyridine-3-carbonyl]amino]acetic acid
CID 58238083
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193

Frequently Asked Questions

What is the IUPAC name of 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid (CID 87262978) is 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2nc3ncccc3n2n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid?
The InChIKey is QAAYAFGFKDITNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5/c25-13(26)9-21-18(28)14-15(27)17-22-16-12(7-4-8-20-16)24(17)23(19(14)29)10-11-5-2-1-3-6-11/h1-8,27H,9-10H2,(H,21,28)(H,25,26).
What are the key properties of 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid?
2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid has a molecular weight of 393.36 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13-benzyl-10-hydroxy-12-oxo-1,6,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10-pentaene-11-carbonyl)amino]acetic acid is sourced from PubChem (CID 87262978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).