(4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one

C16H21N5O2 — CID 124750946

IUPAC(4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESCOCCN1C[C@@H](Cc2cnc(-n3cnnc3)cc2C)CC1=O
InChIInChI=1S/C16H21N5O2/c1-12-5-15(21-10-18-19-11-21)17-8-14(12)6-13-7-16(22)20(9-13)3-4-23-2/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyFKMFJGXZDWVOQV-ZDUSSCGKSA-N
MW315.38 g/mol
LogP1.01
Rot. Bonds6

About (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one

(4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one (PubChem CID 124750946) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
PubChem CID124750946
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one
SMILESCOCCN1C[C@@H](Cc2cnc(-n3cnnc3)cc2C)CC1=O
InChIInChI=1S/C16H21N5O2/c1-12-5-15(21-10-18-19-11-21)17-8-14(12)6-13-7-16(22)20(9-13)3-4-23-2/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyFKMFJGXZDWVOQV-ZDUSSCGKSA-N
XLogP1.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one (CID 124750946) is (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one is COCCN1C[C@@H](Cc2cnc(-n3cnnc3)cc2C)CC1=O.
What is the InChIKey of (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
The InChIKey is FKMFJGXZDWVOQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-5-15(21-10-18-19-11-21)17-8-14(12)6-13-7-16(22)20(9-13)3-4-23-2/h5,8,10-11,13H,3-4,6-7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one?
(4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one has a molecular weight of 315.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-methoxyethyl)-4-[[4-methyl-6-(1,2,4-triazol-4-yl)-3-pyridinyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 124750946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).