6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide

C63H79N9O8 — CID 87881427

IUPAC6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCC(CO)CC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCN(c5cccc(OC)c5)CC4)c3CC)c2cc1OCC
InChIInChI=1S/C34H41N5O4.C29H38N4O4/c1-5-26-23(22-38-14-16-39(17-15-38)24-11-9-12-25(18-24)41-4)10-8-13-29(26)37-33-27-19-31(42-6-2)32(43-7-3)20-30(27)36-21-28(33)34(35)40;1-4-21-20(17-33-12-10-19(18-34)11-13-33)8-7-9-24(21)32-28-22-14-26(36-5-2)27(37-6-3)15-25(22)31-16-23(28)29(30)35/h8-13,18-21H,5-7,14-17,22H2,1-4H3,(H2,35,40)(H,36,37);7-9,14-16,19,34H,4-6,10-13,17-18H2,1-3H3,(H2,30,35)(H,31,32)
InChIKeyRPOKMEPEFNCUIA-UHFFFAOYSA-N
MW1090.38 g/mol
LogP10.41
Rot. Bonds23

About 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide

6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide (PubChem CID 87881427) has the molecular formula C63H79N9O8 and a molecular weight of 1090.38 g/mol. Its IUPAC name is 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
PubChem CID87881427
Molecular FormulaC63H79N9O8
Molecular Weight1090.38 g/mol
Exact Mass1089.61
IUPAC Name6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCC(CO)CC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCN(c5cccc(OC)c5)CC4)c3CC)c2cc1OCC
InChIInChI=1S/C34H41N5O4.C29H38N4O4/c1-5-26-23(22-38-14-16-39(17-15-38)24-11-9-12-25(18-24)41-4)10-8-13-29(26)37-33-27-19-31(42-6-2)32(43-7-3)20-30(27)36-21-28(33)34(35)40;1-4-21-20(17-33-12-10-19(18-34)11-13-33)8-7-9-24(21)32-28-22-14-26(36-5-2)27(37-6-3)15-25(22)31-16-23(28)29(30)35/h8-13,18-21H,5-7,14-17,22H2,1-4H3,(H2,35,40)(H,36,37);7-9,14-16,19,34H,4-6,10-13,17-18H2,1-3H3,(H2,30,35)(H,31,32)
InChIKeyRPOKMEPEFNCUIA-UHFFFAOYSA-N
XLogP10.41
TPSA212.12 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.38
LogP ≤ 510.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]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-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?
The IUPAC name of 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide (CID 87881427) is 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?
The canonical SMILES for 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCC(CO)CC4)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CN4CCN(c5cccc(OC)c5)CC4)c3CC)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?
The InChIKey is RPOKMEPEFNCUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4.C29H38N4O4/c1-5-26-23(22-38-14-16-39(17-15-38)24-11-9-12-25(18-24)41-4)10-8-13-29(26)37-33-27-19-31(42-6-2)32(43-7-3)20-30(27)36-21-28(33)34(35)40;1-4-21-20(17-33-12-10-19(18-34)11-13-33)8-7-9-24(21)32-28-22-14-26(36-5-2)27(37-6-3)15-25(22)31-16-23(28)29(30)35/h8-13,18-21H,5-7,14-17,22H2,1-4H3,(H2,35,40)(H,36,37);7-9,14-16,19,34H,4-6,10-13,17-18H2,1-3H3,(H2,30,35)(H,31,32).
What are the key properties of 6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide?
6,7-diethoxy-4-[2-ethyl-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide has a molecular weight of 1090.38 g/mol, XLogP of 10.41, 23 rotatable bonds, 5 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-(hydroxymethyl)piperidin-1-yl]methyl]anilino]quinoline-3-carboxamide;6,7-diethoxy-4-[2-ethyl-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide is sourced from PubChem (CID 87881427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).