5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

C42H47N3O6S — CID 135265010

About 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (PubChem CID 135265010) has the molecular formula C42H47N3O6S and a molecular weight of 721.92 g/mol. Its IUPAC name is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 135265010
• Molecular Formula: C42H47N3O6S
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.32
• IUPAC Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(CCS(=O)(=O)CC)C2
• InChI: InChI=1S/C42H47N3O6S/c1-5-43-42(46)40-39(33-17-18-34-26-45(20-19-32(34)23-33)21-22-52(47,48)6-2)41(51-44-40)36-24-35(29(3)4)37(49-27-30-13-9-7-10-14-30)25-38(36)50-28-31-15-11-8-12-16-31/h7-18,23-25,29H,5-6,19-22,26-28H2,1-4H3,(H,43,46)
• InChIKey: YYUAFPWPHJHQEE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (CID 135265010) is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(CCS(=O)(=O)CC)C2.

What is the InChIKey of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is YYUAFPWPHJHQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3O6S/c1-5-43-42(46)40-39(33-17-18-34-26-45(20-19-32(34)23-33)21-22-52(47,48)6-2)41(51-44-40)36-24-35(29(3)4)37(49-27-30-13-9-7-10-14-30)25-38(36)50-28-31-15-11-8-12-16-31/h7-18,23-25,29H,5-6,19-22,26-28H2,1-4H3,(H,43,46).

What are the key properties of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 721.92 g/mol, XLogP of 7.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135265010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).