ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate

C22H32N4O3 — CID 7576467

IUPACethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1CN(C)C1CCN(C)CC1
InChIInChI=1S/C22H32N4O3/c1-6-29-22(28)20-18(14-26(5)15-9-11-25(4)12-10-15)21(27)17-13-16(24(2)3)7-8-19(17)23-20/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,23,27)
InChIKeyXGXSIOHCRIRSFU-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.30
Rot. Bonds6

About ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate

ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7576467) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate
PubChem CID7576467
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1CN(C)C1CCN(C)CC1
InChIInChI=1S/C22H32N4O3/c1-6-29-22(28)20-18(14-26(5)15-9-11-25(4)12-10-15)21(27)17-13-16(24(2)3)7-8-19(17)23-20/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,23,27)
InChIKeyXGXSIOHCRIRSFU-UHFFFAOYSA-N
XLogP2.30
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576482
[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
CID 7576494
6-bromo-2-methyl-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-1H-quinolin-4-one
CID 1189714
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 3-[[benzyl(methyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 1190137
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576585
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
CID 102170436
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate (CID 7576467) is ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate is CCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1CN(C)C1CCN(C)CC1.
What is the InChIKey of ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is XGXSIOHCRIRSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-6-29-22(28)20-18(14-26(5)15-9-11-25(4)12-10-15)21(27)17-13-16(24(2)3)7-8-19(17)23-20/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,23,27).
What are the key properties of ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate?
ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7576467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).