1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea

C27H28N4O3 — CID 46023443

About 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea

1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea (PubChem CID 46023443) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea
• PubChem CID: 46023443
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea
• SMILES: CCNC(=O)N(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1
• InChI: InChI=1S/C27H28N4O3/c1-2-28-27(32)31(18-23-13-8-16-33-23)19-24-25(21-10-4-3-5-11-21)29-34-26(24)30-15-14-20-9-6-7-12-22(20)17-30/h3-13,16H,2,14-15,17-19H2,1H3,(H,28,32)
• InChIKey: VWMBSFZNIGHVDF-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 74.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea?

The IUPAC name of 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea (CID 46023443) is 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea.

What is the SMILES notation for 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea?

The canonical SMILES for 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea is CCNC(=O)N(Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1.

What is the InChIKey of 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea?

The InChIKey is VWMBSFZNIGHVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-2-28-27(32)31(18-23-13-8-16-33-23)19-24-25(21-10-4-3-5-11-21)29-34-26(24)30-15-14-20-9-6-7-12-22(20)17-30/h3-13,16H,2,14-15,17-19H2,1H3,(H,28,32).

What are the key properties of 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea?

1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea has a molecular weight of 456.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-3-ethyl-1-(furan-2-ylmethyl)urea is sourced from PubChem (CID 46023443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).