N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

C52H59N7O9 — CID 145125157

About N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (PubChem CID 145125157) has the molecular formula C52H59N7O9 and a molecular weight of 926.08 g/mol. Its IUPAC name is N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 145125157
• Molecular Formula: C52H59N7O9
• Molecular Weight: 926.08 g/mol
• Exact Mass: 925.44
• IUPAC Name: N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• SMILES: CC(C)c1cc(-c2noc(C(N)=O)c2-c2ccc3c(c2)CCN(CCCNC(=O)c2noc(-c4cc(C(C)C)c(O)cc4O)c2-c2ccc4c(c2)CCN(C(=O)CCN(C)C)C4)C3)c(O)cc1O
• InChI: InChI=1S/C52H59N7O9/c1-28(2)36-22-38(42(62)24-40(36)60)47-45(50(51(53)65)68-55-47)32-8-10-34-26-58(18-12-30(34)20-32)16-7-15-54-52(66)48-46(49(67-56-48)39-23-37(29(3)4)41(61)25-43(39)63)33-9-11-35-27-59(19-13-31(35)21-33)44(64)14-17-57(5)6/h8-11,20-25,28-29,60-63H,7,12-19,26-27H2,1-6H3,(H2,53,65)(H,54,66)
• InChIKey: LDVFHTKLRZGYLB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 231.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	926.08
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (CID 145125157) is N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is CC(C)c1cc(-c2noc(C(N)=O)c2-c2ccc3c(c2)CCN(CCCNC(=O)c2noc(-c4cc(C(C)C)c(O)cc4O)c2-c2ccc4c(c2)CCN(C(=O)CCN(C)C)C4)C3)c(O)cc1O.

What is the InChIKey of N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is LDVFHTKLRZGYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N7O9/c1-28(2)36-22-38(42(62)24-40(36)60)47-45(50(51(53)65)68-55-47)32-8-10-34-26-58(18-12-30(34)20-32)16-7-15-54-52(66)48-46(49(67-56-48)39-23-37(29(3)4)41(61)25-43(39)63)33-9-11-35-27-59(19-13-31(35)21-33)44(64)14-17-57(5)6/h8-11,20-25,28-29,60-63H,7,12-19,26-27H2,1-6H3,(H2,53,65)(H,54,66).

What are the key properties of N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 926.08 g/mol, XLogP of 7.51, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[5-carbamoyl-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 145125157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).