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

C21H24N4O3 — CID 134704843

IUPAC6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN3C[C@@H](Cc4cnccn4)[C@H](O)C3)cc2c1
InChIInChI=1S/C21H24N4O3/c1-2-28-18-3-4-19-14(9-18)7-16(21(27)24-19)12-25-11-15(20(26)13-25)8-17-10-22-5-6-23-17/h3-7,9-10,15,20,26H,2,8,11-13H2,1H3,(H,24,27)/t15-,20-/m1/s1
InChIKeyNIZRAWSBCGMYNL-FOIQADDNSA-N
MW380.45 g/mol
LogP1.75
Rot. Bonds6

About 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one

6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 134704843) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
PubChem CID134704843
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN3C[C@@H](Cc4cnccn4)[C@H](O)C3)cc2c1
InChIInChI=1S/C21H24N4O3/c1-2-28-18-3-4-19-14(9-18)7-16(21(27)24-19)12-25-11-15(20(26)13-25)8-17-10-22-5-6-23-17/h3-7,9-10,15,20,26H,2,8,11-13H2,1H3,(H,24,27)/t15-,20-/m1/s1
InChIKeyNIZRAWSBCGMYNL-FOIQADDNSA-N
XLogP1.75
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one with MolForge

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Related Compounds

1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 154918764
6-ethoxy-3-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]-1H-quinolin-2-one
CID 56722379
6-ethoxy-3-(hydroxymethyl)-1H-quinolin-2-one
CID 865121
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
(3S,4R)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134712569
3-[[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]methyl]-6-ethoxy-1H-quinolin-2-one;dihydrochloride
CID 154884368
(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135092164
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 138806837
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
(3S,4R)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135107162
(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135096566
6-ethoxy-3-(3-morpholin-4-ylpropyl)-1H-quinolin-2-one
CID 170870835

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one (CID 134704843) is 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN3C[C@@H](Cc4cnccn4)[C@H](O)C3)cc2c1.
What is the InChIKey of 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is NIZRAWSBCGMYNL-FOIQADDNSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-2-28-18-3-4-19-14(9-18)7-16(21(27)24-19)12-25-11-15(20(26)13-25)8-17-10-22-5-6-23-17/h3-7,9-10,15,20,26H,2,8,11-13H2,1H3,(H,24,27)/t15-,20-/m1/s1.
What are the key properties of 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one?
6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 380.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 134704843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).