7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C56H55F3N14O4 — CID 146431078

About 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 146431078) has the molecular formula C56H55F3N14O4 and a molecular weight of 1045.14 g/mol. Its IUPAC name is 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 146431078
• Molecular Formula: C56H55F3N14O4
• Molecular Weight: 1045.14 g/mol
• Exact Mass: 1044.45
• IUPAC Name: 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CNC(=O)C1CN(c2cccc(-c3nc(C4CC4c4cn(-c5cc6c(cc5C)C(C(F)(F)F)C(O)N(c5cccc(-c7nncn7C(C)C)n5)C6=O)cn4)cn3C(C)C)n2)C(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc21
• InChI: InChI=1S/C56H55F3N14O4/c1-28(2)70-24-44(66-50(70)40-10-8-12-47(64-40)71-21-39(52(74)60-7)33-16-30(5)45(19-37(33)53(71)75)68-22-42(61-25-68)32-14-15-32)35-18-34(35)43-23-69(26-62-43)46-20-38-36(17-31(46)6)49(56(57,58)59)55(77)73(54(38)76)48-13-9-11-41(65-48)51-67-63-27-72(51)29(3)4/h8-13,16-17,19-20,22-29,32,34-35,39,49,55,77H,14-15,18,21H2,1-7H3,(H,60,74)
• InChIKey: NQKHAOYWEVFYRY-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 199.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.14
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 146431078) is 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CNC(=O)C1CN(c2cccc(-c3nc(C4CC4c4cn(-c5cc6c(cc5C)C(C(F)(F)F)C(O)N(c5cccc(-c7nncn7C(C)C)n5)C6=O)cn4)cn3C(C)C)n2)C(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc21.

What is the InChIKey of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is NQKHAOYWEVFYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55F3N14O4/c1-28(2)70-24-44(66-50(70)40-10-8-12-47(64-40)71-21-39(52(74)60-7)33-16-30(5)45(19-37(33)53(71)75)68-22-42(61-25-68)32-14-15-32)35-18-34(35)43-23-69(26-62-43)46-20-38-36(17-31(46)6)49(56(57,58)59)55(77)73(54(38)76)48-13-9-11-41(65-48)51-67-63-27-72(51)29(3)4/h8-13,16-17,19-20,22-29,32,34-35,39,49,55,77H,14-15,18,21H2,1-7H3,(H,60,74).

What are the key properties of 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 1045.14 g/mol, XLogP of 9.01, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-cyclopropylimidazol-1-yl)-2-[6-[4-[2-[1-[3-hydroxy-6-methyl-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(trifluoromethyl)-3,4-dihydroisoquinolin-7-yl]imidazol-4-yl]cyclopropyl]-1-propan-2-ylimidazol-2-yl]-2-pyridinyl]-N,6-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 146431078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).