3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

C18H21N3O3 — CID 134696964

IUPAC3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c(=O)[nH]1
InChIInChI=1S/C18H21N3O3/c1-11-7-12(2)20-17(23)16(11)18(24)21-9-13(15(22)10-21)8-14-5-3-4-6-19-14/h3-7,13,15,22H,8-10H2,1-2H3,(H,20,23)/t13-,15-/m1/s1
InChIKeyQFBNUDDCHBBAQU-UKRRQHHQSA-N
MW327.38 g/mol
LogP1.06
Rot. Bonds3

About 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one

3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 134696964) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID134696964
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c(=O)[nH]1
InChIInChI=1S/C18H21N3O3/c1-11-7-12(2)20-17(23)16(11)18(24)21-9-13(15(22)10-21)8-14-5-3-4-6-19-14/h3-7,13,15,22H,8-10H2,1-2H3,(H,20,23)/t13-,15-/m1/s1
InChIKeyQFBNUDDCHBBAQU-UKRRQHHQSA-N
XLogP1.06
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Related Compounds

(2,6-dimethyl-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135103697
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
(3,5-dimethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707001
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1H-indol-2-yl)methanone
CID 155912601
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 135115981
3-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 163306352
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 134703358
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
CID 134701603
1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134703010
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709766
4,6-dimethyl-2-oxo-N-(4-pyridin-2-ylbutyl)-1H-pyridine-3-carboxamide
CID 70761609

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one (CID 134696964) is 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(C(=O)N2C[C@@H](Cc3ccccn3)[C@H](O)C2)c(=O)[nH]1.
What is the InChIKey of 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is QFBNUDDCHBBAQU-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-7-12(2)20-17(23)16(11)18(24)21-9-13(15(22)10-21)8-14-5-3-4-6-19-14/h3-7,13,15,22H,8-10H2,1-2H3,(H,20,23)/t13-,15-/m1/s1.
What are the key properties of 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 327.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 134696964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).