2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one

C20H25N5O2 — CID 155954386

IUPAC2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)[C@H](C(=O)N1CCCC1c1nncn1C)N1Cc2ccccc2C1=O
InChIInChI=1S/C20H25N5O2/c1-13(2)17(25-11-14-7-4-5-8-15(14)19(25)26)20(27)24-10-6-9-16(24)18-22-21-12-23(18)3/h4-5,7-8,12-13,16-17H,6,9-11H2,1-3H3/t16?,17-/m1/s1
InChIKeyVVFIPPPHOSGNLX-ZYMOGRSISA-N
MW367.45 g/mol
LogP2.16
Rot. Bonds4

About 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 155954386) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID155954386
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCC(C)[C@H](C(=O)N1CCCC1c1nncn1C)N1Cc2ccccc2C1=O
InChIInChI=1S/C20H25N5O2/c1-13(2)17(25-11-14-7-4-5-8-15(14)19(25)26)20(27)24-10-6-9-16(24)18-22-21-12-23(18)3/h4-5,7-8,12-13,16-17H,6,9-11H2,1-3H3/t16?,17-/m1/s1
InChIKeyVVFIPPPHOSGNLX-ZYMOGRSISA-N
XLogP2.16
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carbaldehyde
CID 142365191
2-(3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-3H-isoindol-1-one
CID 20905674
N,N-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 136519378
methyl 2-[1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]piperidin-4-yl]acetate
CID 71828292
(2S)-N-[(2S)-2-methoxy-3-methylbutyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124735946
(2R)-N-[(2R)-2-methoxy-3-methylbutyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124735945
N-[[4-(4-bromo-1,3-thiazol-5-yl)phenyl]methyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 168901734
(2S)-N-[(1S)-1-[2-iodo-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 167039271
2-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]-3H-isoindol-1-one
CID 167512708
2-[(2S)-1-[(2S,4R)-2-[3-(4-cyclopentylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 157099792
(2S,4R)-N-[(4-cyclopentylphenyl)methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 122529052
4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole;2-phenyl-3H-isoindol-1-one
CID 178120057

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 155954386) is 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one is CC(C)[C@H](C(=O)N1CCCC1c1nncn1C)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is VVFIPPPHOSGNLX-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13(2)17(25-11-14-7-4-5-8-15(14)19(25)26)20(27)24-10-6-9-16(24)18-22-21-12-23(18)3/h4-5,7-8,12-13,16-17H,6,9-11H2,1-3H3/t16?,17-/m1/s1.
What are the key properties of 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-methyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 155954386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).