4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide

C54H65N7O9 — CID 145125220

About 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide

4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide (PubChem CID 145125220) has the molecular formula C54H65N7O9 and a molecular weight of 956.15 g/mol. Its IUPAC name is 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 145125220
• Molecular Formula: C54H65N7O9
• Molecular Weight: 956.15 g/mol
• Exact Mass: 955.48
• IUPAC Name: 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(CC)C2.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(CCNC(C)=O)C2
• InChI: InChI=1S/C28H34N4O5.C26H31N3O4/c1-5-29-28(36)26-25(27(37-31-26)22-13-21(16(2)3)23(34)14-24(22)35)19-6-7-20-15-32(10-8-18(20)12-19)11-9-30-17(4)33;1-5-27-26(32)24-23(17-7-8-18-14-29(6-2)10-9-16(18)11-17)25(33-28-24)20-12-19(15(3)4)21(30)13-22(20)31/h6-7,12-14,16,34-35H,5,8-11,15H2,1-4H3,(H,29,36)(H,30,33);7-8,11-13,15,30-31H,5-6,9-10,14H2,1-4H3,(H,27,32)
• InChIKey: TUOYLLLJEAIHJL-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 226.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.15
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide (CID 145125220) is 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(CC)C2.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(CCNC(C)=O)C2.

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

The InChIKey is TUOYLLLJEAIHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5.C26H31N3O4/c1-5-29-28(36)26-25(27(37-31-26)22-13-21(16(2)3)23(34)14-24(22)35)19-6-7-20-15-32(10-8-18(20)12-19)11-9-30-17(4)33;1-5-27-26(32)24-23(17-7-8-18-14-29(6-2)10-9-16(18)11-17)25(33-28-24)20-12-19(15(3)4)21(30)13-22(20)31/h6-7,12-14,16,34-35H,5,8-11,15H2,1-4H3,(H,29,36)(H,30,33);7-8,11-13,15,30-31H,5-6,9-10,14H2,1-4H3,(H,27,32).

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

4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 956.15 g/mol, XLogP of 8.46, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-acetamidoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 145125220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).