1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

C36H45ClN6O4 — CID 90950825

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 90950825) has the molecular formula C36H45ClN6O4 and a molecular weight of 661.25 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 90950825
• Molecular Formula: C36H45ClN6O4
• Molecular Weight: 661.25 g/mol
• Exact Mass: 660.32
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• SMILES: COc1ccc(-n2nc(C)cc2C(=O)N2CC3CN(CCCN(C(=O)C4CCN(C(C)=O)CC4)c4ccc(C)c(Cl)c4)CC3C2)cc1
• InChI: InChI=1S/C36H45ClN6O4/c1-24-6-7-31(19-33(24)37)42(35(45)27-12-16-40(17-13-27)26(3)44)15-5-14-39-20-28-22-41(23-29(28)21-39)36(46)34-18-25(2)38-43(34)30-8-10-32(47-4)11-9-30/h6-11,18-19,27-29H,5,12-17,20-23H2,1-4H3
• InChIKey: FEBHYPONORJGCP-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 91.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.25
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 90950825) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is COc1ccc(-n2nc(C)cc2C(=O)N2CC3CN(CCCN(C(=O)C4CCN(C(C)=O)CC4)c4ccc(C)c(Cl)c4)CC3C2)cc1.

What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

The InChIKey is FEBHYPONORJGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN6O4/c1-24-6-7-31(19-33(24)37)42(35(45)27-12-16-40(17-13-27)26(3)44)15-5-14-39-20-28-22-41(23-29(28)21-39)36(46)34-18-25(2)38-43(34)30-8-10-32(47-4)11-9-30/h6-11,18-19,27-29H,5,12-17,20-23H2,1-4H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 661.25 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 90950825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).