3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide

C28H34N4O4 — CID 166672355

About 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide

3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide (PubChem CID 166672355) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
• PubChem CID: 166672355
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1cccc(NC3CCC3)c1)C2
• InChI: InChI=1S/C28H34N4O4/c1-19-26-10-11-32(15-21(26)8-9-27(19)35-17-25-14-29-18-36-25)16-24(33)13-30-28(34)20-4-2-7-23(12-20)31-22-5-3-6-22/h2,4,7-9,12,14,18,22,24,31,33H,3,5-6,10-11,13,15-17H2,1H3,(H,30,34)
• InChIKey: DIDVFIVDPLLVNR-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide?

The IUPAC name of 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide (CID 166672355) is 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide.

What is the SMILES notation for 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide?

The canonical SMILES for 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide is Cc1c(OCc2cnco2)ccc2c1CCN(CC(O)CNC(=O)c1cccc(NC3CCC3)c1)C2.

What is the InChIKey of 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide?

The InChIKey is DIDVFIVDPLLVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-19-26-10-11-32(15-21(26)8-9-27(19)35-17-25-14-29-18-36-25)16-24(33)13-30-28(34)20-4-2-7-23(12-20)31-22-5-3-6-22/h2,4,7-9,12,14,18,22,24,31,33H,3,5-6,10-11,13,15-17H2,1H3,(H,30,34).

What are the key properties of 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide?

3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide has a molecular weight of 490.60 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclobutylamino)-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzamide is sourced from PubChem (CID 166672355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).