7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one

C56H58N12O7 — CID 176976825

About 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one

7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one (PubChem CID 176976825) has the molecular formula C56H58N12O7 and a molecular weight of 1011.16 g/mol. Its IUPAC name is 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one.

Molecular Properties

• Compound Name: 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one
• PubChem CID: 176976825
• Molecular Formula: C56H58N12O7
• Molecular Weight: 1011.16 g/mol
• Exact Mass: 1010.46
• IUPAC Name: 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one
• SMILES: Cc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)[nH]c(=O)c1nn(C(C(=O)N3CC(O)CC3c3nc4c(O)cccc4[nH]3)C(C)C)cc12
• InChI: InChI=1S/C56H58N12O7/c1-27(2)50(55(72)67-24-33(69)19-43(67)52-59-41-5-4-6-44(70)49(41)61-52)68-25-39-35-11-8-29(17-42(35)60-54(71)48(39)65-68)26-74-51-46(45-28(3)7-12-40-38(45)22-58-64-40)36(30-9-10-30)20-37-47(51)62-56(75-34-13-15-73-16-14-34)63-53(37)66-23-31-18-32(66)21-57-31/h4-8,11-12,17,20,22,25,27,30-34,43,50,57,69-70H,9-10,13-16,18-19,21,23-24,26H2,1-3H3,(H,58,64)(H,59,61)(H,60,71)
• InChIKey: POSSCNWXWKVIRR-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 237.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1011.16
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one?

The IUPAC name of 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one (CID 176976825) is 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one.

What is the SMILES notation for 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one?

The canonical SMILES for 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one is Cc1ccc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3CC4CC3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc2c(c1)[nH]c(=O)c1nn(C(C(=O)N3CC(O)CC3c3nc4c(O)cccc4[nH]3)C(C)C)cc12.

What is the InChIKey of 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one?

The InChIKey is POSSCNWXWKVIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N12O7/c1-27(2)50(55(72)67-24-33(69)19-43(67)52-59-41-5-4-6-44(70)49(41)61-52)68-25-39-35-11-8-29(17-42(35)60-54(71)48(39)65-68)26-74-51-46(45-28(3)7-12-40-38(45)22-58-64-40)36(30-9-10-30)20-37-47(51)62-56(75-34-13-15-73-16-14-34)63-53(37)66-23-31-18-32(66)21-57-31/h4-8,11-12,17,20,22,25,27,30-34,43,50,57,69-70H,9-10,13-16,18-19,21,23-24,26H2,1-3H3,(H,58,64)(H,59,61)(H,60,71).

What are the key properties of 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one?

7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one has a molecular weight of 1011.16 g/mol, XLogP of 7.35, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-2-[1-[4-hydroxy-2-(4-hydroxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5H-pyrazolo[3,4-c]quinolin-4-one is sourced from PubChem (CID 176976825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).