2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide

C25H24N4O3 — CID 86903638

IUPAC2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)C(=O)Nc2ccccc2)C3)cc1
InChIInChI=1S/C25H24N4O3/c1-17-10-12-20(13-11-17)27-25(32)28-22-9-5-6-18-16-29(15-14-21(18)22)24(31)23(30)26-19-7-3-2-4-8-19/h2-13H,14-16H2,1H3,(H,26,30)(H2,27,28,32)
InChIKeyDAYFYPRUPQEKRY-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.16
Rot. Bonds3

About 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide

2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide (PubChem CID 86903638) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
PubChem CID86903638
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
SMILESCc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)C(=O)Nc2ccccc2)C3)cc1
InChIInChI=1S/C25H24N4O3/c1-17-10-12-20(13-11-17)27-25(32)28-22-9-5-6-18-16-29(15-14-21(18)22)24(31)23(30)26-19-7-3-2-4-8-19/h2-13H,14-16H2,1H3,(H,26,30)(H2,27,28,32)
InChIKeyDAYFYPRUPQEKRY-UHFFFAOYSA-N
XLogP4.16
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide with MolForge

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Related Compounds

2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321663
1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86936082
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86950826
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
The IUPAC name of 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide (CID 86903638) is 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide.
What is the SMILES notation for 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
The canonical SMILES for 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide is Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)C(=O)Nc2ccccc2)C3)cc1.
What is the InChIKey of 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
The InChIKey is DAYFYPRUPQEKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17-10-12-20(13-11-17)27-25(32)28-22-9-5-6-18-16-29(15-14-21(18)22)24(31)23(30)26-19-7-3-2-4-8-19/h2-13H,14-16H2,1H3,(H,26,30)(H2,27,28,32).
What are the key properties of 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide?
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide has a molecular weight of 428.49 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide is sourced from PubChem (CID 86903638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).