3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one

C17H25N3O2 — CID 95548975

IUPAC3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCC[C@H](N3CCCC3=O)C2)c(C)c1=O
InChIInChI=1S/C17H25N3O2/c1-12-9-18-15(13(2)17(12)22)11-19-7-3-5-14(10-19)20-8-4-6-16(20)21/h9,14H,3-8,10-11H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyXTHCVJOCPBTECI-AWEZNQCLSA-N
MW303.41 g/mol
LogP1.58
Rot. Bonds3

About 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one

3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one (PubChem CID 95548975) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one
PubChem CID95548975
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one
SMILESCc1c[nH]c(CN2CCC[C@H](N3CCCC3=O)C2)c(C)c1=O
InChIInChI=1S/C17H25N3O2/c1-12-9-18-15(13(2)17(12)22)11-19-7-3-5-14(10-19)20-8-4-6-16(20)21/h9,14H,3-8,10-11H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyXTHCVJOCPBTECI-AWEZNQCLSA-N
XLogP1.58
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one?
The IUPAC name of 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one (CID 95548975) is 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one.
What is the SMILES notation for 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one?
The canonical SMILES for 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one is Cc1c[nH]c(CN2CCC[C@H](N3CCCC3=O)C2)c(C)c1=O.
What is the InChIKey of 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one?
The InChIKey is XTHCVJOCPBTECI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-9-18-15(13(2)17(12)22)11-19-7-3-5-14(10-19)20-8-4-6-16(20)21/h9,14H,3-8,10-11H2,1-2H3,(H,18,22)/t14-/m0/s1.
What are the key properties of 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one?
3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one has a molecular weight of 303.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[[(3S)-3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl]-1H-pyridin-4-one is sourced from PubChem (CID 95548975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).