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

C19H20N4O3 — CID 19048934

IUPAC2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CN(CC(=O)O)CC3)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)13-3-5-16(6-4-13)22-19(26)14-2-1-12-7-8-23(11-17(24)25)10-15(12)9-14/h1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyMHNZCNRVZSNYAA-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.67
Rot. Bonds5

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

2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (PubChem CID 19048934) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
PubChem CID19048934
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CN(CC(=O)O)CC3)cc1
InChIInChI=1S/C19H20N4O3/c20-18(21)13-3-5-16(6-4-13)22-19(26)14-2-1-12-7-8-23(11-17(24)25)10-15(12)9-14/h1-6,9H,7-8,10-11H2,(H3,20,21)(H,22,26)(H,24,25)
InChIKeyMHNZCNRVZSNYAA-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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Related Compounds

N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
2-[(2S)-8-[(4-carbamimidoylphenyl)carbamoyl]-4-(2-phenylethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
CID 100989181
tert-butyl 2-[6-[(4-carbamimidoylphenyl)carbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10550158
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70085230
6-carbamimidoyl-N-(4-hydroxyphenyl)naphthalene-2-carboxamide
CID 174421844
2-carbamimidoyl-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-methylphenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 165117950
N-[2-(2-amino-2-oxoethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(1,2,4-triazol-1-yl)benzamide
CID 154796043
methyl 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 22370395
2-[8-[(4-carbamimidoylbenzoyl)amino]-2,3,4,5-tetrahydro-1H-1-benzazepin-2-yl]acetic acid
CID 23291019
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
CID 24699878

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The IUPAC name of 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid (CID 19048934) is 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(NC(=O)c2ccc3c(c2)CN(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
The InChIKey is MHNZCNRVZSNYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c20-18(21)13-3-5-16(6-4-13)22-19(26)14-2-1-12-7-8-23(11-17(24)25)10-15(12)9-14/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-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid?
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-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-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid is sourced from PubChem (CID 19048934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).