4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide

C60H72N8O9 — CID 87881531

IUPAC4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCC(O)CC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccc5c(c4)OCO5)c3CC)c2cc1OCC
InChIInChI=1S/C32H36N4O5.C28H36N4O4/c1-4-22-21(17-34-13-12-20-10-11-27-28(14-20)41-19-40-27)8-7-9-25(22)36-31-23-15-29(38-5-2)30(39-6-3)16-26(23)35-18-24(31)32(33)37;1-4-20-18(17-32-12-10-19(33)11-13-32)8-7-9-23(20)31-27-21-14-25(35-5-2)26(36-6-3)15-24(21)30-16-22(27)28(29)34/h7-11,14-16,18,34H,4-6,12-13,17,19H2,1-3H3,(H2,33,37)(H,35,36);7-9,14-16,19,33H,4-6,10-13,17H2,1-3H3,(H2,29,34)(H,30,31)
InChIKeyNYKSJGYULGSXAR-UHFFFAOYSA-N
MW1049.28 g/mol
LogP9.89
Rot. Bonds23

About 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide

4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide (PubChem CID 87881531) has the molecular formula C60H72N8O9 and a molecular weight of 1049.28 g/mol. Its IUPAC name is 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide
PubChem CID87881531
Molecular FormulaC60H72N8O9
Molecular Weight1049.28 g/mol
Exact Mass1048.54
IUPAC Name4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCC(O)CC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccc5c(c4)OCO5)c3CC)c2cc1OCC
InChIInChI=1S/C32H36N4O5.C28H36N4O4/c1-4-22-21(17-34-13-12-20-10-11-27-28(14-20)41-19-40-27)8-7-9-25(22)36-31-23-15-29(38-5-2)30(39-6-3)16-26(23)35-18-24(31)32(33)37;1-4-20-18(17-32-12-10-19(33)11-13-32)8-7-9-23(20)31-27-21-14-25(35-5-2)26(36-6-3)15-24(21)30-16-22(27)28(29)34/h7-11,14-16,18,34H,4-6,12-13,17,19H2,1-3H3,(H2,33,37)(H,35,36);7-9,14-16,19,33H,4-6,10-13,17H2,1-3H3,(H2,29,34)(H,30,31)
InChIKeyNYKSJGYULGSXAR-UHFFFAOYSA-N
XLogP9.89
TPSA226.90 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.28
LogP ≤ 59.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide (CID 87881531) is 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCC(O)CC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCc4ccc5c(c4)OCO5)c3CC)c2cc1OCC.
What is the InChIKey of 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide?
The InChIKey is NYKSJGYULGSXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5.C28H36N4O4/c1-4-22-21(17-34-13-12-20-10-11-27-28(14-20)41-19-40-27)8-7-9-25(22)36-31-23-15-29(38-5-2)30(39-6-3)16-26(23)35-18-24(31)32(33)37;1-4-20-18(17-32-12-10-19(33)11-13-32)8-7-9-23(20)31-27-21-14-25(35-5-2)26(36-6-3)15-24(21)30-16-22(27)28(29)34/h7-11,14-16,18,34H,4-6,12-13,17,19H2,1-3H3,(H2,33,37)(H,35,36);7-9,14-16,19,33H,4-6,10-13,17H2,1-3H3,(H2,29,34)(H,30,31).
What are the key properties of 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide?
4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide has a molecular weight of 1049.28 g/mol, XLogP of 9.89, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[(4-hydroxypiperidin-1-yl)methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87881531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).