2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid

C19H16N4O5 — CID 67707227

IUPAC2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C(=O)C(=O)O)CC3)cc1
InChIInChI=1S/C19H16N4O5/c20-15(21)11-1-3-12(4-2-11)16(24)22-13-6-5-10-7-8-23(18(26)19(27)28)17(25)14(10)9-13/h1-6,9H,7-8H2,(H3,20,21)(H,22,24)(H,27,28)
InChIKeyMEODTZCIYCNSHX-UHFFFAOYSA-N
MW380.36 g/mol
LogP0.83
Rot. Bonds3

About 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid

2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid (PubChem CID 67707227) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
PubChem CID67707227
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C(=O)C(=O)O)CC3)cc1
InChIInChI=1S/C19H16N4O5/c20-15(21)11-1-3-12(4-2-11)16(24)22-13-6-5-10-7-8-23(18(26)19(27)28)17(25)14(10)9-13/h1-6,9H,7-8H2,(H3,20,21)(H,22,24)(H,27,28)
InChIKeyMEODTZCIYCNSHX-UHFFFAOYSA-N
XLogP0.83
TPSA153.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70085230
ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
CID 70051041
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
2-[6-[(4-carbamimidoyl-2-fluorobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 23377828
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10550158
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
CID 171346481
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid
CID 57080699
3-[4-[(6-carbamimidoylnaphthalen-2-yl)carbamoyl]phenyl]-2-oxo-4H-imidazole-5-carboxylic acid
CID 150656307

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid (CID 67707227) is 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C(=O)C(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid?
The InChIKey is MEODTZCIYCNSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c20-15(21)11-1-3-12(4-2-11)16(24)22-13-6-5-10-7-8-23(18(26)19(27)28)17(25)14(10)9-13/h1-6,9H,7-8H2,(H3,20,21)(H,22,24)(H,27,28).
What are the key properties of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid?
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid has a molecular weight of 380.36 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 67707227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).