4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

C58H74N10O4 — CID 177123340

About 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 177123340) has the molecular formula C58H74N10O4 and a molecular weight of 975.30 g/mol. Its IUPAC name is 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 177123340
• Molecular Formula: C58H74N10O4
• Molecular Weight: 975.30 g/mol
• Exact Mass: 974.59
• IUPAC Name: 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCC(n6nc(N7CCCc8cc(-c9cnn(C)c9)c(C)cc87)c7c6CCN(C(C)=O)C7)CC5)C(C)(C)C4)cc3)C2(C)C)ccc1C#N
• InChI: InChI=1S/C58H74N10O4/c1-37-28-50-40(29-47(37)42-32-60-63(9)33-42)12-11-23-67(50)52-48-35-65(38(2)69)27-22-49(48)68(62-52)45-20-24-64(25-21-45)34-43-19-26-66(36-56(43,3)4)44-16-13-39(14-17-44)53(70)61-54-57(5,6)55(58(54,7)8)72-46-18-15-41(31-59)51(30-46)71-10/h13-18,28-30,32-33,43,45,54-55H,11-12,19-27,34-36H2,1-10H3,(H,61,70)
• InChIKey: YTAYYIKLKLPRCK-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 137.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.30
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 177123340) is 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is COc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCC(n6nc(N7CCCc8cc(-c9cnn(C)c9)c(C)cc87)c7c6CCN(C(C)=O)C7)CC5)C(C)(C)C4)cc3)C2(C)C)ccc1C#N.

What is the InChIKey of 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is YTAYYIKLKLPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N10O4/c1-37-28-50-40(29-47(37)42-32-60-63(9)33-42)12-11-23-67(50)52-48-35-65(38(2)69)27-22-49(48)68(62-52)45-20-24-64(25-21-45)34-43-19-26-66(36-56(43,3)4)44-16-13-39(14-17-44)53(70)61-54-57(5,6)55(58(54,7)8)72-46-18-15-41(31-59)51(30-46)71-10/h13-18,28-30,32-33,43,45,54-55H,11-12,19-27,34-36H2,1-10H3,(H,61,70).

What are the key properties of 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 975.30 g/mol, XLogP of 9.26, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[5-acetyl-3-[7-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]methyl]-3,3-dimethylpiperidin-1-yl]-N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 177123340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).