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

C51H66N8O8 — CID 87881425

IUPAC6,7-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
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(C)CO)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCO)c3CC)c2cc1OCC
InChIInChI=1S/C26H34N4O4.C25H32N4O4/c1-5-18-17(13-28-16(4)15-31)9-8-10-21(18)30-25-19-11-23(33-6-2)24(34-7-3)12-22(19)29-14-20(25)26(27)32;1-4-17-16(14-27-10-11-30)8-7-9-20(17)29-24-18-12-22(32-5-2)23(33-6-3)13-21(18)28-15-19(24)25(26)31/h8-12,14,16,28,31H,5-7,13,15H2,1-4H3,(H2,27,32)(H,29,30);7-9,12-13,15,27,30H,4-6,10-11,14H2,1-3H3,(H2,26,31)(H,28,29)
InChIKeyWCMPVCIBZOHFIP-UHFFFAOYSA-N
MW919.14 g/mol
LogP7.43
Rot. Bonds24

About 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

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 (PubChem CID 87881425) has the molecular formula C51H66N8O8 and a molecular weight of 919.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,7-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
PubChem CID87881425
Molecular FormulaC51H66N8O8
Molecular Weight919.14 g/mol
Exact Mass918.50
IUPAC Name6,7-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
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(C)CO)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCO)c3CC)c2cc1OCC
InChIInChI=1S/C26H34N4O4.C25H32N4O4/c1-5-18-17(13-28-16(4)15-31)9-8-10-21(18)30-25-19-11-23(33-6-2)24(34-7-3)12-22(19)29-14-20(25)26(27)32;1-4-17-16(14-27-10-11-30)8-7-9-20(17)29-24-18-12-22(32-5-2)23(33-6-3)13-21(18)28-15-19(24)25(26)31/h8-12,14,16,28,31H,5-7,13,15H2,1-4H3,(H2,27,32)(H,29,30);7-9,12-13,15,27,30H,4-6,10-11,14H2,1-3H3,(H2,26,31)(H,28,29)
InChIKeyWCMPVCIBZOHFIP-UHFFFAOYSA-N
XLogP7.43
TPSA237.46 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.14
LogP ≤ 57.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNC(C)CO)c3CC)c2cc1OCC.CCOc1cc2ncc(C(N)=O)c(Nc3cccc(CNCCO)c3CC)c2cc1OCC.
What is the InChIKey of 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?
The InChIKey is WCMPVCIBZOHFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4.C25H32N4O4/c1-5-18-17(13-28-16(4)15-31)9-8-10-21(18)30-25-19-11-23(33-6-2)24(34-7-3)12-22(19)29-14-20(25)26(27)32;1-4-17-16(14-27-10-11-30)8-7-9-20(17)29-24-18-12-22(32-5-2)23(33-6-3)13-21(18)28-15-19(24)25(26)31/h8-12,14,16,28,31H,5-7,13,15H2,1-4H3,(H2,27,32)(H,29,30);7-9,12-13,15,27,30H,4-6,10-11,14H2,1-3H3,(H2,26,31)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 919.14 g/mol, XLogP of 7.43, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87881425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).