4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one

C29H38N4O2 — CID 159578325

IUPAC4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one
SMILESCc1ccc(CC(=O)CC(Cc2ncco2)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C29H38N4O2/c1-18(2)11-21-13-23(14-21)28-31-32-29(33(28)25-7-8-25)24(17-27-30-9-10-35-27)16-26(34)15-22-6-5-19(3)12-20(22)4/h5-6,9-10,12,18,21,23-25H,7-8,11,13-17H2,1-4H3
InChIKeyMIRNSIHUUKDZAA-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.29
Rot. Bonds11

About 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one

4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one (PubChem CID 159578325) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one
PubChem CID159578325
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one
SMILESCc1ccc(CC(=O)CC(Cc2ncco2)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C29H38N4O2/c1-18(2)11-21-13-23(14-21)28-31-32-29(33(28)25-7-8-25)24(17-27-30-9-10-35-27)16-26(34)15-22-6-5-19(3)12-20(22)4/h5-6,9-10,12,18,21,23-25H,7-8,11,13-17H2,1-4H3
InChIKeyMIRNSIHUUKDZAA-UHFFFAOYSA-N
XLogP6.29
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one with MolForge

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Related Compounds

(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
CID 149244199
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-hydroxyhexan-2-one
CID 153186807
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pentanamide
CID 144615338
1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone
CID 162088307
trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one
CID 158233778
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
(3R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345980
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)butanamide
CID 121345946
1-[(3R,4R)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 158116224
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-(1,3-thiazol-2-yl)butanoic acid
CID 121340283
(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one
CID 147161004
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-propan-2-yloxypropanamide
CID 121346008

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one?
The IUPAC name of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one (CID 159578325) is 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one.
What is the SMILES notation for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one?
The canonical SMILES for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one is Cc1ccc(CC(=O)CC(Cc2ncco2)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one?
The InChIKey is MIRNSIHUUKDZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-18(2)11-21-13-23(14-21)28-31-32-29(33(28)25-7-8-25)24(17-27-30-9-10-35-27)16-26(34)15-22-6-5-19(3)12-20(22)4/h5-6,9-10,12,18,21,23-25H,7-8,11,13-17H2,1-4H3.
What are the key properties of 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one?
4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one has a molecular weight of 474.65 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-5-(1,3-oxazol-2-yl)pentan-2-one is sourced from PubChem (CID 159578325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).