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

C32H47ClN4O2 — CID 158116224

IUPAC1-[(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
SMILESCc1ccc(CC(=O)[C@H]2CN(C(=O)C(C)(C)C)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.Cl
InChIInChI=1S/C32H46N4O2.ClH/c1-19(2)12-22-14-24(15-22)29-33-34-30(36(29)25-10-11-25)27-18-35(31(38)32(5,6)7)17-26(27)28(37)16-23-9-8-20(3)13-21(23)4;/h8-9,13,19,22,24-27H,10-12,14-18H2,1-7H3;1H/t22?,24?,26-,27-;/m0./s1
InChIKeyDSJMKQDEHANWLG-PWZIKPLSSA-N
MW555.21 g/mol
LogP6.59
Rot. Bonds8

About 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

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 (PubChem CID 158116224) has the molecular formula C32H47ClN4O2 and a molecular weight of 555.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158116224
Molecular FormulaC32H47ClN4O2
Molecular Weight555.21 g/mol
Exact Mass554.34
IUPAC Name1-[(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
SMILESCc1ccc(CC(=O)[C@H]2CN(C(=O)C(C)(C)C)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.Cl
InChIInChI=1S/C32H46N4O2.ClH/c1-19(2)12-22-14-24(15-22)29-33-34-30(36(29)25-10-11-25)27-18-35(31(38)32(5,6)7)17-26(27)28(37)16-23-9-8-20(3)13-21(23)4;/h8-9,13,19,22,24-27H,10-12,14-18H2,1-7H3;1H/t22?,24?,26-,27-;/m0./s1
InChIKeyDSJMKQDEHANWLG-PWZIKPLSSA-N
XLogP6.59
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.21
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CC(=O)[C@H]2CN(C(=O)C(C)(C)C)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.Cl.
What is the InChIKey of 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?
The InChIKey is DSJMKQDEHANWLG-PWZIKPLSSA-N. The full InChI is InChI=1S/C32H46N4O2.ClH/c1-19(2)12-22-14-24(15-22)29-33-34-30(36(29)25-10-11-25)27-18-35(31(38)32(5,6)7)17-26(27)28(37)16-23-9-8-20(3)13-21(23)4;/h8-9,13,19,22,24-27H,10-12,14-18H2,1-7H3;1H/t22?,24?,26-,27-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 555.21 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158116224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).