2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

C33H36N4O4 — CID 98273079

About 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 98273079) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 98273079
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
• SMILES: Cc1ccc([C@H]2c3cc(OCc4nc(C(=O)NCCc5ccccn5)co4)ccc3CCN2C(=O)CC(C)C)cc1
• InChI: InChI=1S/C33H36N4O4/c1-22(2)18-31(38)37-17-14-24-11-12-27(19-28(24)32(37)25-9-7-23(3)8-10-25)40-21-30-36-29(20-41-30)33(39)35-16-13-26-6-4-5-15-34-26/h4-12,15,19-20,22,32H,13-14,16-18,21H2,1-3H3,(H,35,39)/t32-/m0/s1
• InChIKey: OOGAUAHWNXPHHD-YTTGMZPUSA-N
• XLogP: 5.45
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide (CID 98273079) is 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is Cc1ccc([C@H]2c3cc(OCc4nc(C(=O)NCCc5ccccn5)co4)ccc3CCN2C(=O)CC(C)C)cc1.

What is the InChIKey of 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is OOGAUAHWNXPHHD-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-22(2)18-31(38)37-17-14-24-11-12-27(19-28(24)32(37)25-9-7-23(3)8-10-25)40-21-30-36-29(20-41-30)33(39)35-16-13-26-6-4-5-15-34-26/h4-12,15,19-20,22,32H,13-14,16-18,21H2,1-3H3,(H,35,39)/t32-/m0/s1.

What are the key properties of 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide?

2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98273079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).