1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea

C25H22N4O4 — CID 86950826

About 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea

1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea (PubChem CID 86950826) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
• PubChem CID: 86950826
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)c2ncoc2-c2ccco2)C3)cc1
• InChI: InChI=1S/C25H22N4O4/c1-16-7-9-18(10-8-16)27-25(31)28-20-5-2-4-17-14-29(12-11-19(17)20)24(30)22-23(33-15-26-22)21-6-3-13-32-21/h2-10,13,15H,11-12,14H2,1H3,(H2,27,28,31)
• InChIKey: GJKLJWVGQWULLQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea (CID 86950826) is 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)c2ncoc2-c2ccco2)C3)cc1.

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

The InChIKey is GJKLJWVGQWULLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-7-9-18(10-8-16)27-25(31)28-20-5-2-4-17-14-29(12-11-19(17)20)24(30)22-23(33-15-26-22)21-6-3-13-32-21/h2-10,13,15H,11-12,14H2,1H3,(H2,27,28,31).

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

1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea has a molecular weight of 442.48 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-(furan-2-yl)-1,3-oxazole-4-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 86950826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).