2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

C19H20N4O3 — CID 10570006

IUPAC2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CC(=O)O)CC3)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)13-1-3-14(4-2-13)19(26)22-16-6-5-12-7-8-23(11-17(24)25)10-15(12)9-16/h1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyBFUVPZQUWFFCAN-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.67
Rot. Bonds5

About 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid

2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 10570006) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID10570006
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CC(=O)O)CC3)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)13-1-3-14(4-2-13)19(26)22-16-6-5-12-7-8-23(11-17(24)25)10-15(12)9-16/h1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyBFUVPZQUWFFCAN-UHFFFAOYSA-N
XLogP1.67
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.67
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]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 10570006) is 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CN(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is BFUVPZQUWFFCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c20-18(21)13-1-3-14(4-2-13)19(26)22-16-6-5-12-7-8-23(11-17(24)25)10-15(12)9-16/h1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25).
What are the key properties of 2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[7-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid has a molecular weight of 352.39 g/mol, XLogP of 1.67, 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]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 10570006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).