6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one

C53H50N16O5 — CID 146941586

About 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one

6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one (PubChem CID 146941586) has the molecular formula C53H50N16O5 and a molecular weight of 991.09 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one
• PubChem CID: 146941586
• Molecular Formula: C53H50N16O5
• Molecular Weight: 991.09 g/mol
• Exact Mass: 990.42
• IUPAC Name: 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one
• SMILES: Cc1cc2ncn(-c3cccc(-c4nncn4C(C)COc4cc(-c5nncn5C(C)C)nc(-n5cnc6cc(OCC7COC7)c(-n7cnc(C8CC8)c7)cc6c5=O)c4)n3)c(=O)c2cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C53H50N16O5/c1-30(2)66-28-58-63-51(66)42-13-36(14-49(61-42)69-27-57-41-17-47(74-23-33-21-72-22-33)46(16-38(41)53(69)71)65-19-44(55-25-65)35-10-11-35)73-20-32(4)67-29-59-62-50(67)39-6-5-7-48(60-39)68-26-56-40-12-31(3)45(15-37(40)52(68)70)64-18-43(54-24-64)34-8-9-34/h5-7,12-19,24-30,32-35H,8-11,20-23H2,1-4H3
• InChIKey: AGZAHZSOCNPLIH-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 220.31 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.09
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one?

The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one (CID 146941586) is 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one.

What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one?

The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one is Cc1cc2ncn(-c3cccc(-c4nncn4C(C)COc4cc(-c5nncn5C(C)C)nc(-n5cnc6cc(OCC7COC7)c(-n7cnc(C8CC8)c7)cc6c5=O)c4)n3)c(=O)c2cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one?

The InChIKey is AGZAHZSOCNPLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N16O5/c1-30(2)66-28-58-63-51(66)42-13-36(14-49(61-42)69-27-57-41-17-47(74-23-33-21-72-22-33)46(16-38(41)53(69)71)65-19-44(55-25-65)35-10-11-35)73-20-32(4)67-29-59-62-50(67)39-6-5-7-48(60-39)68-26-56-40-12-31(3)45(15-37(40)52(68)70)64-18-43(54-24-64)34-8-9-34/h5-7,12-19,24-30,32-35H,8-11,20-23H2,1-4H3.

What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one?

6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one has a molecular weight of 991.09 g/mol, XLogP of 7.07, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropylimidazol-1-yl)-3-[6-[4-[1-[[2-[6-(4-cyclopropylimidazol-1-yl)-7-(oxetan-3-ylmethoxy)-4-oxoquinazolin-3-yl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]propan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-7-methylquinazolin-4-one is sourced from PubChem (CID 146941586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).