N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H27N5O3 — CID 90286433

About N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 90286433) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 90286433
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cn1cc(-c2ccccc2OCC2CC(CNC(=O)N3CCc4ccccc4C3)=NO2)cn1
• InChI: InChI=1S/C25H27N5O3/c1-29-15-20(13-27-29)23-8-4-5-9-24(23)32-17-22-12-21(28-33-22)14-26-25(31)30-11-10-18-6-2-3-7-19(18)16-30/h2-9,13,15,22H,10-12,14,16-17H2,1H3,(H,26,31)
• InChIKey: LLSFIFKRLWEWIQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 80.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 90286433) is N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cn1cc(-c2ccccc2OCC2CC(CNC(=O)N3CCc4ccccc4C3)=NO2)cn1.

What is the InChIKey of N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is LLSFIFKRLWEWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29-15-20(13-27-29)23-8-4-5-9-24(23)32-17-22-12-21(28-33-22)14-26-25(31)30-11-10-18-6-2-3-7-19(18)16-30/h2-9,13,15,22H,10-12,14,16-17H2,1H3,(H,26,31).

What are the key properties of N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[2-(1-methylpyrazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 90286433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).