1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C18H24N4O — CID 96534653

IUPAC1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@]1(CCc2ccccc2)CCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C18H24N4O/c1-18(9-7-16-5-3-2-4-6-16)10-12-21(13-18)17(23)8-11-22-15-19-14-20-22/h2-6,14-15H,7-13H2,1H3/t18-/m1/s1
InChIKeyMIXDSVJHKVEFPE-GOSISDBHSA-N
MW312.42 g/mol
LogP2.54
Rot. Bonds6

About 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 96534653) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID96534653
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@]1(CCc2ccccc2)CCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C18H24N4O/c1-18(9-7-16-5-3-2-4-6-16)10-12-21(13-18)17(23)8-11-22-15-19-14-20-22/h2-6,14-15H,7-13H2,1H3/t18-/m1/s1
InChIKeyMIXDSVJHKVEFPE-GOSISDBHSA-N
XLogP2.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 71860135
4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119811823
7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
(3R,4R)-4-hydroxy-3-(3-phenylpropyl)-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 155912950
1-[(3R)-3-(2-phenylethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 26394446
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
4-(2-methylphenoxy)-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 56907332
2-(cyclopropylmethylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811839
(2R)-2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119339754
1-(3,3-diphenylpiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 72854237
2-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]pentan-1-one
CID 119339757

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 96534653) is 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is C[C@@]1(CCc2ccccc2)CCN(C(=O)CCn2cncn2)C1.
What is the InChIKey of 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is MIXDSVJHKVEFPE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(9-7-16-5-3-2-4-6-16)10-12-21(13-18)17(23)8-11-22-15-19-14-20-22/h2-6,14-15H,7-13H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 96534653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).