1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid

C20H29N3O7S — CID 154918764

IUPAC1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
SMILESCCOc1ccc2[nH]c(=O)c(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)cc2c1.O=CO
InChIInChI=1S/C19H27N3O5S.CH2O2/c1-4-27-16-5-6-17-13(8-16)7-14(19(24)20-17)9-22-10-15(18(23)11-22)12-28(25,26)21(2)3;2-1-3/h5-8,15,18,23H,4,9-12H2,1-3H3,(H,20,24);1H,(H,2,3)/t15-,18-;/m0./s1
InChIKeyLVTMYPIZHLMZOD-NKGQWRHHSA-N
MW455.53 g/mol
LogP0.31
Rot. Bonds7

About 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid

1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid (PubChem CID 154918764) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid.

Molecular Properties

Compound Name1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
PubChem CID154918764
Molecular FormulaC20H29N3O7S
Molecular Weight455.53 g/mol
Exact Mass455.17
IUPAC Name1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
SMILESCCOc1ccc2[nH]c(=O)c(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)cc2c1.O=CO
InChIInChI=1S/C19H27N3O5S.CH2O2/c1-4-27-16-5-6-17-13(8-16)7-14(19(24)20-17)9-22-10-15(18(23)11-22)12-28(25,26)21(2)3;2-1-3/h5-8,15,18,23H,4,9-12H2,1-3H3,(H,20,24);1H,(H,2,3)/t15-,18-;/m0./s1
InChIKeyLVTMYPIZHLMZOD-NKGQWRHHSA-N
XLogP0.31
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-3-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 134704843
1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714467
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
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
3-[[2-(dimethylamino)ethylamino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3171691
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137313987
6-ethoxy-3-(3-morpholin-4-ylpropyl)-1H-quinolin-2-one
CID 170870835
(2R)-2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 95220563
1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706593
6-ethoxy-3-[[[1-(methoxymethyl)cyclopropyl]-methylamino]methyl]-1H-quinolin-2-one
CID 56714540
6-ethoxy-3-[[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 95226225

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The IUPAC name of 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid (CID 154918764) is 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid.
What is the SMILES notation for 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The canonical SMILES for 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid is CCOc1ccc2[nH]c(=O)c(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C3)cc2c1.O=CO.
What is the InChIKey of 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
The InChIKey is LVTMYPIZHLMZOD-NKGQWRHHSA-N. The full InChI is InChI=1S/C19H27N3O5S.CH2O2/c1-4-27-16-5-6-17-13(8-16)7-14(19(24)20-17)9-22-10-15(18(23)11-22)12-28(25,26)21(2)3;2-1-3/h5-8,15,18,23H,4,9-12H2,1-3H3,(H,20,24);1H,(H,2,3)/t15-,18-;/m0./s1.
What are the key properties of 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid?
1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid has a molecular weight of 455.53 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide;formic acid is sourced from PubChem (CID 154918764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).