3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

C21H23N3O2 — CID 155494314

IUPAC3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN3C[C@@H](Cc4ccncc4)[C@H](O)C3)c(=O)[nH]c12
InChIInChI=1S/C21H23N3O2/c1-14-3-2-4-16-10-18(21(26)23-20(14)16)12-24-11-17(19(25)13-24)9-15-5-7-22-8-6-15/h2-8,10,17,19,25H,9,11-13H2,1H3,(H,23,26)/t17-,19-/m1/s1
InChIKeyGELBWZSZYFIESB-IEBWSBKVSA-N
MW349.43 g/mol
LogP2.27
Rot. Bonds4

About 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 155494314) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID155494314
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN3C[C@@H](Cc4ccncc4)[C@H](O)C3)c(=O)[nH]c12
InChIInChI=1S/C21H23N3O2/c1-14-3-2-4-16-10-18(21(26)23-20(14)16)12-24-11-17(19(25)13-24)9-15-5-7-22-8-6-15/h2-8,10,17,19,25H,9,11-13H2,1H3,(H,23,26)/t17-,19-/m1/s1
InChIKeyGELBWZSZYFIESB-IEBWSBKVSA-N
XLogP2.27
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(isoquinolin-5-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 162635956
2-[[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-4-one
CID 135119308
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803
6-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137303365
3-ethyl-8-methyl-1H-quinolin-2-one
CID 143939354
3-[(4-benzoylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 110363057
phenyl 4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxylate
CID 110363086
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218
8-methyl-3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-quinolin-2-one
CID 91782616
N,N-diethyl-4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxamide
CID 110363088
2-[[4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 56702172

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 155494314) is 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN3C[C@@H](Cc4ccncc4)[C@H](O)C3)c(=O)[nH]c12.
What is the InChIKey of 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is GELBWZSZYFIESB-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-3-2-4-16-10-18(21(26)23-20(14)16)12-24-11-17(19(25)13-24)9-15-5-7-22-8-6-15/h2-8,10,17,19,25H,9,11-13H2,1H3,(H,23,26)/t17-,19-/m1/s1.
What are the key properties of 3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 349.43 g/mol, XLogP of 2.27, 4 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-4-ylmethyl)pyrrolidin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 155494314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).