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

C30H35N3O4 — CID 93337422

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

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 93337422) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 93337422
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)NCCC(C)C)co4)ccc3CCN2C(=O)C2CC2)c1
• InChI: InChI=1S/C30H35N3O4/c1-19(2)11-13-31-29(34)26-17-37-27(32-26)18-36-24-10-9-21-12-14-33(30(35)22-7-8-22)28(25(21)16-24)23-6-4-5-20(3)15-23/h4-6,9-10,15-17,19,22,28H,7-8,11-14,18H2,1-3H3,(H,31,34)/t28-/m0/s1
• InChIKey: HTHRGEBRPWPQSL-NDEPHWFRSA-N
• XLogP: 5.22
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (CID 93337422) is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)NCCC(C)C)co4)ccc3CCN2C(=O)C2CC2)c1.

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

The InChIKey is HTHRGEBRPWPQSL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-19(2)11-13-31-29(34)26-17-37-27(32-26)18-36-24-10-9-21-12-14-33(30(35)22-7-8-22)28(25(21)16-24)23-6-4-5-20(3)15-23/h4-6,9-10,15-17,19,22,28H,7-8,11-14,18H2,1-3H3,(H,31,34)/t28-/m0/s1.

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

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93337422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).