1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

C30H42N4O2 — CID 158956125

About 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 158956125) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
• PubChem CID: 158956125
• Molecular Formula: C30H42N4O2
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.33
• IUPAC Name: 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
• SMILES: CC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(C3CC(CC(C)(C)C)C3)n2C2CC2)C1
• InChI: InChI=1S/C30H42N4O2/c1-18-7-8-22(19(2)11-18)14-27(36)25-16-33(20(3)35)17-26(25)29-32-31-28(34(29)24-9-10-24)23-12-21(13-23)15-30(4,5)6/h7-8,11,21,23-26H,9-10,12-17H2,1-6H3/t21?,23?,25-,26-/m0/s1
• InChIKey: JMAJKZBOIHSEEC-RTLVRTHGSA-N
• XLogP: 5.53
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

The IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (CID 158956125) is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

What is the SMILES notation for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

The canonical SMILES for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is CC(=O)N1C[C@H](C(=O)Cc2ccc(C)cc2C)[C@@H](c2nnc(C3CC(CC(C)(C)C)C3)n2C2CC2)C1.

What is the InChIKey of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

The InChIKey is JMAJKZBOIHSEEC-RTLVRTHGSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-18-7-8-22(19(2)11-18)14-27(36)25-16-33(20(3)35)17-26(25)29-32-31-28(34(29)24-9-10-24)23-12-21(13-23)15-30(4,5)6/h7-8,11,21,23-26H,9-10,12-17H2,1-6H3/t21?,23?,25-,26-/m0/s1.

What are the key properties of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone?

1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 490.69 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 158956125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).