1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea

C26H24N4O2 — CID 133457931

About 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea

1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea (PubChem CID 133457931) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
• PubChem CID: 133457931
• Molecular Formula: C26H24N4O2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
• SMILES: CC(=O)c1ccc(C#N)c(N2CCc3c(cccc3NC(=O)Nc3ccc(C)cc3)C2)c1
• InChI: InChI=1S/C26H24N4O2/c1-17-6-10-22(11-7-17)28-26(32)29-24-5-3-4-21-16-30(13-12-23(21)24)25-14-19(18(2)31)8-9-20(25)15-27/h3-11,14H,12-13,16H2,1-2H3,(H2,28,29,32)
• InChIKey: JLAISGWPPFNIIJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 85.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea (CID 133457931) is 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea is CC(=O)c1ccc(C#N)c(N2CCc3c(cccc3NC(=O)Nc3ccc(C)cc3)C2)c1.

What is the InChIKey of 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?

The InChIKey is JLAISGWPPFNIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-17-6-10-22(11-7-17)28-26(32)29-24-5-3-4-21-16-30(13-12-23(21)24)25-14-19(18(2)31)8-9-20(25)15-27/h3-11,14H,12-13,16H2,1-2H3,(H2,28,29,32).

What are the key properties of 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea?

1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea has a molecular weight of 424.50 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 133457931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).