N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide

C53H60N8O7 — CID 166555029

About N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide

N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide (PubChem CID 166555029) has the molecular formula C53H60N8O7 and a molecular weight of 921.11 g/mol. Its IUPAC name is N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide
• PubChem CID: 166555029
• Molecular Formula: C53H60N8O7
• Molecular Weight: 921.11 g/mol
• Exact Mass: 920.46
• IUPAC Name: N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide
• SMILES: CCC(C)(C)C(=O)NCc1ccc(-c2c3ncn(CC4(O)CCN(C(=O)CC(C)c5ccccc5)CC4)c(=O)c3nn2C)cc1.Cc1[nH]c2ccccc2c(=O)c1-c1ccc(OCC(N)=O)cc1
• InChI: InChI=1S/C35H44N6O4.C18H16N2O3/c1-6-34(3,4)33(44)36-21-25-12-14-27(15-13-25)31-29-30(38-39(31)5)32(43)41(23-37-29)22-35(45)16-18-40(19-17-35)28(42)20-24(2)26-10-8-7-9-11-26;1-11-17(18(22)14-4-2-3-5-15(14)20-11)12-6-8-13(9-7-12)23-10-16(19)21/h7-15,23-24,45H,6,16-22H2,1-5H3,(H,36,44);2-9H,10H2,1H3,(H2,19,21)(H,20,22)
• InChIKey: CPQHYOQRIJLMIV-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 207.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.11
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide?

The IUPAC name of N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide (CID 166555029) is N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide.

What is the SMILES notation for N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide?

The canonical SMILES for N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide is CCC(C)(C)C(=O)NCc1ccc(-c2c3ncn(CC4(O)CCN(C(=O)CC(C)c5ccccc5)CC4)c(=O)c3nn2C)cc1.Cc1[nH]c2ccccc2c(=O)c1-c1ccc(OCC(N)=O)cc1.

What is the InChIKey of N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide?

The InChIKey is CPQHYOQRIJLMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4.C18H16N2O3/c1-6-34(3,4)33(44)36-21-25-12-14-27(15-13-25)31-29-30(38-39(31)5)32(43)41(23-37-29)22-35(45)16-18-40(19-17-35)28(42)20-24(2)26-10-8-7-9-11-26;1-11-17(18(22)14-4-2-3-5-15(14)20-11)12-6-8-13(9-7-12)23-10-16(19)21/h7-15,23-24,45H,6,16-22H2,1-5H3,(H,36,44);2-9H,10H2,1H3,(H2,19,21)(H,20,22).

What are the key properties of N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide?

N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide has a molecular weight of 921.11 g/mol, XLogP of 6.76, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]-2,2-dimethylbutanamide;2-[4-(2-methyl-4-oxo-1H-quinolin-3-yl)phenoxy]acetamide is sourced from PubChem (CID 166555029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).