ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate

C20H30N4O3+2 — CID 7576482

IUPACethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H28N4O3/c1-5-27-20(26)18-16(13-24-10-8-23(4)9-11-24)19(25)15-12-14(22(2)3)6-7-17(15)21-18/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,25)/p+2
InChIKeyAEXGHSKVFOOIIF-UHFFFAOYSA-P
MW374.49 g/mol
LogP-1.32
Rot. Bonds5

About ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate

ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7576482) has the molecular formula C20H30N4O3+2 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
PubChem CID7576482
Molecular FormulaC20H30N4O3+2
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nameethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C20H28N4O3/c1-5-27-20(26)18-16(13-24-10-8-23(4)9-11-24)19(25)15-12-14(22(2)3)6-7-17(15)21-18/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,25)/p+2
InChIKeyAEXGHSKVFOOIIF-UHFFFAOYSA-P
XLogP-1.32
TPSA71.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576602
ethyl 6-(dimethylamino)-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576467
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
[6-(dimethylamino)-2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-methylazanium
CID 7576494
ethyl 5-(dimethylamino)-3-formyl-1H-indole-2-carboxylate
CID 82214174
6-(dimethylamino)-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 5216381
ethyl 5-(dimethylamino)-2-methyl-1H-indole-3-carboxylate
CID 12537598
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
6-(dimethylamino)-2-methyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
CID 7212957
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 4220962
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate (CID 7576482) is ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate is CCOC(=O)c1[nH]c2ccc(N(C)C)cc2c(=O)c1C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is AEXGHSKVFOOIIF-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N4O3/c1-5-27-20(26)18-16(13-24-10-8-23(4)9-11-24)19(25)15-12-14(22(2)3)6-7-17(15)21-18/h6-7,12H,5,8-11,13H2,1-4H3,(H,21,25)/p+2.
What are the key properties of ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 374.49 g/mol, XLogP of -1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7576482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).