[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium

C20H28N3O5S+ — CID 7576494

IUPAC[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1C[NH+](C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-5-28-20(25)18-16(11-23(4)14-8-9-29(26,27)12-14)19(24)15-10-13(22(2)3)6-7-17(15)21-18/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyKFSFXKHCZLBQBI-AWEZNQCLSA-O
MW422.53 g/mol
LogP-0.03
Rot. Bonds6

About [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium

[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium (PubChem CID 7576494) has the molecular formula C20H28N3O5S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
PubChem CID7576494
Molecular FormulaC20H28N3O5S+
Molecular Weight422.53 g/mol
Exact Mass422.17
IUPAC Name[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1C[NH+](C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27N3O5S/c1-5-28-20(25)18-16(11-23(4)14-8-9-29(26,27)12-14)19(24)15-10-13(22(2)3)6-7-17(15)21-18/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyKFSFXKHCZLBQBI-AWEZNQCLSA-O
XLogP-0.03
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium with MolForge

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Related Compounds

ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576467
ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576482
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
[6-(dimethylamino)-2-methyl-4-oxo-1H-quinolin-3-yl]methyl-dimethylazanium
CID 4621806
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
ethyl 3-[[benzyl(methyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 1190137
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
The IUPAC name of [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium (CID 7576494) is [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium.
What is the SMILES notation for [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
The canonical SMILES for [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium is CCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1C[NH+](C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
The InChIKey is KFSFXKHCZLBQBI-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H27N3O5S/c1-5-28-20(25)18-16(11-23(4)14-8-9-29(26,27)12-14)19(24)15-10-13(22(2)3)6-7-17(15)21-18/h6-7,10,14H,5,8-9,11-12H2,1-4H3,(H,21,24)/p+1/t14-/m0/s1.
What are the key properties of [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium?
[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium has a molecular weight of 422.53 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium is sourced from PubChem (CID 7576494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).