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

C54H65N7O9 — CID 145125212

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

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 145125212) has the molecular formula C54H65N7O9 and a molecular weight of 956.15 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide
• PubChem CID: 145125212
• Molecular Formula: C54H65N7O9
• Molecular Weight: 956.15 g/mol
• Exact Mass: 955.48
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide
• SMILES: CC(C)NC(=O)c1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(C)C2.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(C(=O)CN(C)C)C2
• InChI: InChI=1S/C28H34N4O5.C26H31N3O4/c1-6-29-28(36)26-25(27(37-30-26)21-12-20(16(2)3)22(33)13-23(21)34)18-7-8-19-14-32(10-9-17(19)11-18)24(35)15-31(4)5;1-14(2)19-11-20(22(31)12-21(19)30)24-23(25(33-28-24)26(32)27-15(3)4)17-6-7-18-13-29(5)9-8-16(18)10-17/h7-8,11-13,16,33-34H,6,9-10,14-15H2,1-5H3,(H,29,36);6-7,10-12,14-15,30-31H,8-9,13H2,1-5H3,(H,27,32)
• InChIKey: FIOYPVXYLITDJG-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 217.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	956.15
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide (CID 145125212) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide is CC(C)NC(=O)c1onc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(C)C2.CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc2c(c1)CCN(C(=O)CN(C)C)C2.

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

The InChIKey is FIOYPVXYLITDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5.C26H31N3O4/c1-6-29-28(36)26-25(27(37-30-26)21-12-20(16(2)3)22(33)13-23(21)34)18-7-8-19-14-32(10-9-17(19)11-18)24(35)15-31(4)5;1-14(2)19-11-20(22(31)12-21(19)30)24-23(25(33-28-24)26(32)27-15(3)4)17-6-7-18-13-29(5)9-8-16(18)10-17/h7-8,11-13,16,33-34H,6,9-10,14-15H2,1-5H3,(H,29,36);6-7,10-12,14-15,30-31H,8-9,13H2,1-5H3,(H,27,32).

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

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 956.15 g/mol, XLogP of 8.41, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N-propan-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 145125212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).