6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide

C59H65N11O6S — CID 87881445

IUPAC6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccc(-c5cccs5)cc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNc4ncn[nH]4)c3CC)c2cc1OCC
InChIInChI=1S/C34H36N4O3S.C25H29N7O3/c1-4-25-24(20-36-19-22-12-14-23(15-13-22)32-11-8-16-42-32)9-7-10-28(25)38-33-26-17-30(40-5-2)31(41-6-3)18-29(26)37-21-27(33)34(35)39;1-4-16-15(12-28-25-29-14-30-32-25)8-7-9-19(16)31-23-17-10-21(34-5-2)22(35-6-3)11-20(17)27-13-18(23)24(26)33/h7-18,21,36H,4-6,19-20H2,1-3H3,(H2,35,39)(H,37,38);7-11,13-14H,4-6,12H2,1-3H3,(H2,26,33)(H,27,31)(H2,28,29,30,32)
InChIKeyOPYRYTUELSJGMM-UHFFFAOYSA-N
MW1056.31 g/mol
LogP11.62
Rot. Bonds24

About 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide (PubChem CID 87881445) has the molecular formula C59H65N11O6S and a molecular weight of 1056.31 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide
PubChem CID87881445
Molecular FormulaC59H65N11O6S
Molecular Weight1056.31 g/mol
Exact Mass1055.48
IUPAC Name6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccc(-c5cccs5)cc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNc4ncn[nH]4)c3CC)c2cc1OCC
InChIInChI=1S/C34H36N4O3S.C25H29N7O3/c1-4-25-24(20-36-19-22-12-14-23(15-13-22)32-11-8-16-42-32)9-7-10-28(25)38-33-26-17-30(40-5-2)31(41-6-3)18-29(26)37-21-27(33)34(35)39;1-4-16-15(12-28-25-29-14-30-32-25)8-7-9-19(16)31-23-17-10-21(34-5-2)22(35-6-3)11-20(17)27-13-18(23)24(26)33/h7-18,21,36H,4-6,19-20H2,1-3H3,(H2,35,39)(H,37,38);7-11,13-14H,4-6,12H2,1-3H3,(H2,26,33)(H,27,31)(H2,28,29,30,32)
InChIKeyOPYRYTUELSJGMM-UHFFFAOYSA-N
XLogP11.62
TPSA238.57 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001056.31
LogP ≤ 511.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide (CID 87881445) is 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCc4ccc(-c5cccs5)cc4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNc4ncn[nH]4)c3CC)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide?
The InChIKey is OPYRYTUELSJGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S.C25H29N7O3/c1-4-25-24(20-36-19-22-12-14-23(15-13-22)32-11-8-16-42-32)9-7-10-28(25)38-33-26-17-30(40-5-2)31(41-6-3)18-29(26)37-21-27(33)34(35)39;1-4-16-15(12-28-25-29-14-30-32-25)8-7-9-19(16)31-23-17-10-21(34-5-2)22(35-6-3)11-20(17)27-13-18(23)24(26)33/h7-18,21,36H,4-6,19-20H2,1-3H3,(H2,35,39)(H,37,38);7-11,13-14H,4-6,12H2,1-3H3,(H2,26,33)(H,27,31)(H2,28,29,30,32).
What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide?
6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide has a molecular weight of 1056.31 g/mol, XLogP of 11.62, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-[2-ethyl-3-[[(4-thiophen-2-ylphenyl)methylamino]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(1H-1,2,4-triazol-5-ylamino)methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87881445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).