2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid

C20H21N3O3 — CID 57080699

IUPAC2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid
SMILES[H]/N=C(\N)c1ccc(CCc2ccc3c(c2)CCN(C(=O)C(=O)O)C3)cc1
InChIInChI=1S/C20H21N3O3/c21-18(22)15-6-3-13(4-7-15)1-2-14-5-8-17-12-23(19(24)20(25)26)10-9-16(17)11-14/h3-8,11H,1-2,9-10,12H2,(H3,21,22)(H,25,26)
InChIKeyDYASQPOGHUPIBA-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.73
Rot. Bonds4

About 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid

2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid (PubChem CID 57080699) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid
PubChem CID57080699
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid
SMILES[H]/N=C(\N)c1ccc(CCc2ccc3c(c2)CCN(C(=O)C(=O)O)C3)cc1
InChIInChI=1S/C20H21N3O3/c21-18(22)15-6-3-13(4-7-15)1-2-14-5-8-17-12-23(19(24)20(25)26)10-9-16(17)11-14/h3-8,11H,1-2,9-10,12H2,(H3,21,22)(H,25,26)
InChIKeyDYASQPOGHUPIBA-UHFFFAOYSA-N
XLogP1.73
TPSA107.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic 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

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
CID 24699878
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702
4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 66820910
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
2-[7-[(4-carbamimidoylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 19048934
2-[7-[(4-carbamimidoylbenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetic acid
CID 67707227
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
4-[3-[6-(benzylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 18366975
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
CID 171346481

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid (CID 57080699) is 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid is [H]/N=C(\N)c1ccc(CCc2ccc3c(c2)CCN(C(=O)C(=O)O)C3)cc1.
What is the InChIKey of 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid?
The InChIKey is DYASQPOGHUPIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c21-18(22)15-6-3-13(4-7-15)1-2-14-5-8-17-12-23(19(24)20(25)26)10-9-16(17)11-14/h3-8,11H,1-2,9-10,12H2,(H3,21,22)(H,25,26).
What are the key properties of 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid?
2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid has a molecular weight of 351.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 57080699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).