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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide

C58H67N8O6+ — CID 166554949

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide (PubChem CID 166554949) has the molecular formula C58H67N8O6+ and a molecular weight of 972.22 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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide.

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide
• PubChem CID: 166554949
• Molecular Formula: C58H67N8O6+
• Molecular Weight: 972.22 g/mol
• Exact Mass: 971.52
• 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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide
• SMILES: CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)C(C)(C)CCOC(C)(C)CNC(=O)C[n+]5ccc(/C=C/c6cccc7ccccc67)cc5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C58H66N8O6/c1-41(44-13-8-7-9-14-44)35-50(68)65-32-27-58(71,28-33-65)39-66-40-61-51-52(54(66)69)62-63(6)53(51)47-23-20-43(21-24-47)36-59-55(70)56(2,3)29-34-72-57(4,5)38-60-49(67)37-64-30-25-42(26-31-64)19-22-46-17-12-16-45-15-10-11-18-48(45)46/h7-26,30-31,40-41,71H,27-29,32-39H2,1-6H3,(H-,59,60,67,70)/p+1/b22-19+
• InChIKey: VTMWDKIUOSKXLD-ZBJSNUHESA-O
• XLogP: 7.60
• TPSA: 164.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.22
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide?

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide (CID 166554949) 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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide.

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide?

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide is CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)C(C)(C)CCOC(C)(C)CNC(=O)C[n+]5ccc(/C=C/c6cccc7ccccc67)cc5)cc4)n(C)nc3c2=O)CC1)c1ccccc1.

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide?

The InChIKey is VTMWDKIUOSKXLD-ZBJSNUHESA-O. The full InChI is InChI=1S/C58H66N8O6/c1-41(44-13-8-7-9-14-44)35-50(68)65-32-27-58(71,28-33-65)39-66-40-61-51-52(54(66)69)62-63(6)53(51)47-23-20-43(21-24-47)36-59-55(70)56(2,3)29-34-72-57(4,5)38-60-49(67)37-64-30-25-42(26-31-64)19-22-46-17-12-16-45-15-10-11-18-48(45)46/h7-26,30-31,40-41,71H,27-29,32-39H2,1-6H3,(H-,59,60,67,70)/p+1/b22-19+.

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide?

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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide has a molecular weight of 972.22 g/mol, XLogP of 7.60, 19 rotatable bonds, 3 hydrogen bond donors, and 10 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-dimethyl-4-[2-methyl-1-[[2-[4-[(E)-2-naphthalen-1-ylethenyl]pyridin-1-ium-1-yl]acetyl]amino]propan-2-yl]oxybutanamide is sourced from PubChem (CID 166554949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).