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

C29H40N4O3 — CID 159714215

About 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 159714215) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
• PubChem CID: 159714215
• Molecular Formula: C29H40N4O3
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.31
• IUPAC Name: 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]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(OC(C)(C)C)C3)n2C2CC2)C1
• InChI: InChI=1S/C29H40N4O3/c1-17-7-8-20(18(2)11-17)14-26(35)24-15-32(19(3)34)16-25(24)28-31-30-27(33(28)22-9-10-22)21-12-23(13-21)36-29(4,5)6/h7-8,11,21-25H,9-10,12-16H2,1-6H3/t21?,23?,24-,25-/m0/s1
• InChIKey: MZFKERZFUHHGFN-IZTPNPOGSA-N
• XLogP: 4.66
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone (CID 159714215) is 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]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(OC(C)(C)C)C3)n2C2CC2)C1.

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

The InChIKey is MZFKERZFUHHGFN-IZTPNPOGSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-17-7-8-20(18(2)11-17)14-26(35)24-15-32(19(3)34)16-25(24)28-31-30-27(33(28)22-9-10-22)21-12-23(13-21)36-29(4,5)6/h7-8,11,21-25H,9-10,12-16H2,1-6H3/t21?,23?,24-,25-/m0/s1.

What are the key properties of 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 492.66 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-acetyl-4-[4-cyclopropyl-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-1,2,4-triazol-3-yl]pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 159714215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).