1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

C30H44N4O — CID 157385969

About 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone

1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 157385969) has the molecular formula C30H44N4O and a molecular weight of 476.71 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
• PubChem CID: 157385969
• Molecular Formula: C30H44N4O
• Molecular Weight: 476.71 g/mol
• Exact Mass: 476.35
• IUPAC Name: 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
• SMILES: Cc1ccc(CC(=O)[C@H]2CN(C(C)C)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
• InChI: InChI=1S/C30H44N4O/c1-18(2)11-22-13-24(14-22)29-31-32-30(34(29)25-9-10-25)27-17-33(19(3)4)16-26(27)28(35)15-23-8-7-20(5)12-21(23)6/h7-8,12,18-19,22,24-27H,9-11,13-17H2,1-6H3/t22?,24?,26-,27-/m0/s1
• InChIKey: DKTDOSSEHBUKFR-VUCUJVDMSA-N
• XLogP: 6.01
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (CID 157385969) is 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone.

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

The canonical SMILES for 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)[C@H]2CN(C(C)C)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.

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

The InChIKey is DKTDOSSEHBUKFR-VUCUJVDMSA-N. The full InChI is InChI=1S/C30H44N4O/c1-18(2)11-22-13-24(14-22)29-31-32-30(34(29)25-9-10-25)27-17-33(19(3)4)16-26(27)28(35)15-23-8-7-20(5)12-21(23)6/h7-8,12,18-19,22,24-27H,9-11,13-17H2,1-6H3/t22?,24?,26-,27-/m0/s1.

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

1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 476.71 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-propan-2-ylpyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 157385969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).