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

C30H39ClN6O3 — CID 90730983

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

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide (PubChem CID 90730983) has the molecular formula C30H39ClN6O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide
• PubChem CID: 90730983
• Molecular Formula: C30H39ClN6O3
• Molecular Weight: 567.13 g/mol
• Exact Mass: 566.28
• IUPAC Name: 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide
• SMILES: CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)C1
• InChI: InChI=1S/C30H39ClN6O3/c1-19-6-7-26(12-27(19)31)37(29(39)23-8-11-35(15-23)22(4)38)10-5-9-34-13-24-16-36(17-25(24)14-34)30(40)28-20(2)32-18-33-21(28)3/h6-7,12,18,23-25H,5,8-11,13-17H2,1-4H3
• InChIKey: WNLKCCQAJRLFTG-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 89.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.13
LogP ≤ 5	3.35
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-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide (CID 90730983) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)C1.

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

The InChIKey is WNLKCCQAJRLFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O3/c1-19-6-7-26(12-27(19)31)37(29(39)23-8-11-35(15-23)22(4)38)10-5-9-34-13-24-16-36(17-25(24)14-34)30(40)28-20(2)32-18-33-21(28)3/h6-7,12,18,23-25H,5,8-11,13-17H2,1-4H3.

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

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide has a molecular weight of 567.13 g/mol, XLogP of 3.35, 7 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-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 90730983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).