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

C36H45ClN6O3 — CID 91079395

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-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-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 91079395) has the molecular formula C36H45ClN6O3 and a molecular weight of 645.25 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-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-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 91079395
• Molecular Formula: C36H45ClN6O3
• Molecular Weight: 645.25 g/mol
• Exact Mass: 644.32
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)nn(-c5ccccc5)c4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C36H45ClN6O3/c1-24-11-12-32(19-33(24)37)42(35(45)28-13-17-40(18-14-28)27(4)44)16-8-15-39-20-29-22-41(23-30(29)21-39)36(46)34-25(2)38-43(26(34)3)31-9-6-5-7-10-31/h5-7,9-12,19,28-30H,8,13-18,20-23H2,1-4H3
• InChIKey: WLGRKHSUURRXOH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 81.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.25
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-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-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 91079395) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-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-(3,5-dimethyl-1-phenylpyrazole-4-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-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)nn(-c5ccccc5)c4C)CC3C2)c2ccc(C)c(Cl)c2)CC1.

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

The InChIKey is WLGRKHSUURRXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN6O3/c1-24-11-12-32(19-33(24)37)42(35(45)28-13-17-40(18-14-28)27(4)44)16-8-15-39-20-29-22-41(23-30(29)21-39)36(46)34-25(2)38-43(26(34)3)31-9-6-5-7-10-31/h5-7,9-12,19,28-30H,8,13-18,20-23H2,1-4H3.

What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-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-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 645.25 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 91079395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).