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

C21H21N3O3 — CID 135089713

IUPAC3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)cc2ccccc21
InChIInChI=1S/C21H21N3O3/c1-23-18-5-3-2-4-15(18)11-17(20(23)26)21(27)24-12-16(19(25)13-24)10-14-6-8-22-9-7-14/h2-9,11,16,19,25H,10,12-13H2,1H3/t16-,19-/m1/s1
InChIKeyLGQPIMAVNVHYAT-VQIMIIECSA-N
MW363.42 g/mol
LogP1.61
Rot. Bonds3

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

3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one (PubChem CID 135089713) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
PubChem CID135089713
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)cc2ccccc21
InChIInChI=1S/C21H21N3O3/c1-23-18-5-3-2-4-15(18)11-17(20(23)26)21(27)24-12-16(19(25)13-24)10-14-6-8-22-9-7-14/h2-9,11,16,19,25H,10,12-13H2,1H3/t16-,19-/m1/s1
InChIKeyLGQPIMAVNVHYAT-VQIMIIECSA-N
XLogP1.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,2-dimethylpyrrol-3-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135093804
(3-fluoro-4-pyridinyl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155917184
(3R,4S)-4-hydroxy-1-(1-methyl-2-oxoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 165422453
1-ethyl-3-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-4,6-dimethylpyridin-2-one
CID 135109417
(7-fluoro-2-methylquinolin-4-yl)-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155498674
5-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 155913982
[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-[5-(2-methylpyrazol-3-yl)naphthalen-2-yl]methanone
CID 175644974
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707878
(3-amino-1H-pyrazol-5-yl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 135104836
3-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 135103434
(4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112785
[(3R,4S)-3-benzyl-4-hydroxypyrrolidin-1-yl]-thieno[2,3-c]pyridin-2-ylmethanone
CID 136587831

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one?
The IUPAC name of 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one (CID 135089713) is 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one.
What is the SMILES notation for 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one?
The canonical SMILES for 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one is Cn1c(=O)c(C(=O)N2C[C@@H](Cc3ccncc3)[C@H](O)C2)cc2ccccc21.
What is the InChIKey of 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one?
The InChIKey is LGQPIMAVNVHYAT-VQIMIIECSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23-18-5-3-2-4-15(18)11-17(20(23)26)21(27)24-12-16(19(25)13-24)10-14-6-8-22-9-7-14/h2-9,11,16,19,25H,10,12-13H2,1H3/t16-,19-/m1/s1.
What are the key properties of 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one?
3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one has a molecular weight of 363.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1-methylquinolin-2-one is sourced from PubChem (CID 135089713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).