6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide

C61H85N11O6 — CID 87881471

IUPAC6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC4CCCN(CC)C4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCCN4CCN(C)CC4)c3CC)c2cc1OCC
InChIInChI=1S/C31H44N6O3.C30H41N5O3/c1-5-23-22(20-33-12-9-13-37-16-14-36(4)15-17-37)10-8-11-26(23)35-30-24-18-28(39-6-2)29(40-7-3)19-27(24)34-21-25(30)31(32)38;1-5-22-20(17-32-21-12-10-14-35(6-2)19-21)11-9-13-25(22)34-29-23-15-27(37-7-3)28(38-8-4)16-26(23)33-18-24(29)30(31)36/h8,10-11,18-19,21,33H,5-7,9,12-17,20H2,1-4H3,(H2,32,38)(H,34,35);9,11,13,15-16,18,21,32H,5-8,10,12,14,17,19H2,1-4H3,(H2,31,36)(H,33,34)
InChIKeyZMLVMCPVCVHKOC-UHFFFAOYSA-N
MW1068.42 g/mol
LogP9.18
Rot. Bonds26

About 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide (PubChem CID 87881471) has the molecular formula C61H85N11O6 and a molecular weight of 1068.42 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide
PubChem CID87881471
Molecular FormulaC61H85N11O6
Molecular Weight1068.42 g/mol
Exact Mass1067.67
IUPAC Name6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC4CCCN(CC)C4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCCN4CCN(C)CC4)c3CC)c2cc1OCC
InChIInChI=1S/C31H44N6O3.C30H41N5O3/c1-5-23-22(20-33-12-9-13-37-16-14-36(4)15-17-37)10-8-11-26(23)35-30-24-18-28(39-6-2)29(40-7-3)19-27(24)34-21-25(30)31(32)38;1-5-22-20(17-32-21-12-10-14-35(6-2)19-21)11-9-13-25(22)34-29-23-15-27(37-7-3)28(38-8-4)16-26(23)33-18-24(29)30(31)36/h8,10-11,18-19,21,33H,5-7,9,12-17,20H2,1-4H3,(H2,32,38)(H,34,35);9,11,13,15-16,18,21,32H,5-8,10,12,14,17,19H2,1-4H3,(H2,31,36)(H,33,34)
InChIKeyZMLVMCPVCVHKOC-UHFFFAOYSA-N
XLogP9.18
TPSA206.72 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001068.42
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide with MolForge

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Related Compounds

6,7-diethoxy-4-[2-ethyl-3-[(2-hydroxyethylamino)methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1-hydroxypropan-2-ylamino)methyl]anilino]quinoline-3-carboxamide
CID 87881425
6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide
CID 87746328
6,7-diethoxy-4-[2-ethyl-3-[(3-imidazol-1-ylpropylamino)methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[(4-methoxyphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide
CID 87881443
6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
CID 174524743
4-[3-[[[(2S)-2-aminopentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
CID 69236334
4-(2-ethylanilino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carboxamide
CID 22170196
6,7-diethoxy-4-[2-ethyl-3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]anilino]quinoline-3-carboxamide
CID 87747077
6,7-diethoxy-4-[2-ethyl-3-[[[(3R)-piperidine-3-carbonyl]amino]methyl]anilino]quinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87748288
4-[3-(aminomethyl)-2-methylanilino]-6,7-diethoxyquinoline-3-carboxamide
CID 11581983
4-(2,3-dichloroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571191
(3S)-3-amino-4-[[3-[(3-carbamoyl-6,7-diethoxyquinolin-4-yl)amino]-2-ethylphenyl]methylamino]-4-oxobutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87881435
4-[3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87747825

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide (CID 87881471) is 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC4CCCN(CC)C4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCCN4CCN(C)CC4)c3CC)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide?
The InChIKey is ZMLVMCPVCVHKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3.C30H41N5O3/c1-5-23-22(20-33-12-9-13-37-16-14-36(4)15-17-37)10-8-11-26(23)35-30-24-18-28(39-6-2)29(40-7-3)19-27(24)34-21-25(30)31(32)38;1-5-22-20(17-32-21-12-10-14-35(6-2)19-21)11-9-13-25(22)34-29-23-15-27(37-7-3)28(38-8-4)16-26(23)33-18-24(29)30(31)36/h8,10-11,18-19,21,33H,5-7,9,12-17,20H2,1-4H3,(H2,32,38)(H,34,35);9,11,13,15-16,18,21,32H,5-8,10,12,14,17,19H2,1-4H3,(H2,31,36)(H,33,34).
What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide?
6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide has a molecular weight of 1068.42 g/mol, XLogP of 9.18, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-[2-ethyl-3-[[(1-ethylpiperidin-3-yl)amino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87881471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).