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

C20H20N4O4 — CID 70085230

IUPAC2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C(C)C(=O)O)CC3)cc1
InChIInChI=1S/C20H20N4O4/c1-11(20(27)28)24-9-8-12-6-7-15(10-16(12)19(24)26)23-18(25)14-4-2-13(3-5-14)17(21)22/h2-7,10-11H,8-9H2,1H3,(H3,21,22)(H,23,25)(H,27,28)
InChIKeyNAXJELTXFXCJHL-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.69
Rot. Bonds5

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

2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid (PubChem CID 70085230) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
PubChem CID70085230
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C(C)C(=O)O)CC3)cc1
InChIInChI=1S/C20H20N4O4/c1-11(20(27)28)24-9-8-12-6-7-15(10-16(12)19(24)26)23-18(25)14-4-2-13(3-5-14)17(21)22/h2-7,10-11H,8-9H2,1H3,(H3,21,22)(H,23,25)(H,27,28)
InChIKeyNAXJELTXFXCJHL-UHFFFAOYSA-N
XLogP1.69
TPSA136.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid (CID 70085230) is 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C(C)C(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
The InChIKey is NAXJELTXFXCJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-11(20(27)28)24-9-8-12-6-7-15(10-16(12)19(24)26)23-18(25)14-4-2-13(3-5-14)17(21)22/h2-7,10-11H,8-9H2,1H3,(H3,21,22)(H,23,25)(H,27,28).
What are the key properties of 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid?
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid has a molecular weight of 380.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 70085230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).