ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate

C59H81N9O8 — CID 159735531

IUPACethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN(C)C.CCOC(=O)c1cnc2c(C)cccc2c1NCCCN1CCOCC1.CCOC(=O)c1cnc2ccc(C)cc2c1NCCCN1CCOCC1
InChIInChI=1S/2C20H27N3O3.C19H27N3O2/c1-3-26-20(24)17-14-22-18-6-5-15(2)13-16(18)19(17)21-7-4-8-23-9-11-25-12-10-23;1-3-26-20(24)17-14-22-18-15(2)6-4-7-16(18)19(17)21-8-5-9-23-10-12-25-13-11-23;1-6-24-19(23)16-12-21-17-14(3)10-13(2)11-15(17)18(16)20-8-7-9-22(4)5/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,22);4,6-7,14H,3,5,8-13H2,1-2H3,(H,21,22);10-12H,6-9H2,1-5H3,(H,20,21)
InChIKeyNBUDCURDGYTLOK-UHFFFAOYSA-N
MW1044.35 g/mol
LogP9.10
Rot. Bonds21

About ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate

ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate (PubChem CID 159735531) has the molecular formula C59H81N9O8 and a molecular weight of 1044.35 g/mol. Its IUPAC name is ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
PubChem CID159735531
Molecular FormulaC59H81N9O8
Molecular Weight1044.35 g/mol
Exact Mass1043.62
IUPAC Nameethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN(C)C.CCOC(=O)c1cnc2c(C)cccc2c1NCCCN1CCOCC1.CCOC(=O)c1cnc2ccc(C)cc2c1NCCCN1CCOCC1
InChIInChI=1S/2C20H27N3O3.C19H27N3O2/c1-3-26-20(24)17-14-22-18-6-5-15(2)13-16(18)19(17)21-7-4-8-23-9-11-25-12-10-23;1-3-26-20(24)17-14-22-18-15(2)6-4-7-16(18)19(17)21-8-5-9-23-10-12-25-13-11-23;1-6-24-19(23)16-12-21-17-14(3)10-13(2)11-15(17)18(16)20-8-7-9-22(4)5/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,22);4,6-7,14H,3,5,8-13H2,1-2H3,(H,21,22);10-12H,6-9H2,1-5H3,(H,20,21)
InChIKeyNBUDCURDGYTLOK-UHFFFAOYSA-N
XLogP9.10
TPSA181.84 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.35
LogP ≤ 59.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 1568488
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53492819
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate
CID 1190554
Ethyl 8-oxo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene-4-carboxylate
CID 11100338
Methyl 3-butyryl-4-(2-methylphenylamino)quinoline-8-carboxylate
CID 11726157
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
3-Quinolinecarboxamide, 6-(6-(methoxymethyl)-3-pyridinyl)-4-(((1S)-1-(tetrahydro-2H-pyran-4-yl)ethyl)amino)-
CID 134694318
Ethyl 4-[(2-hydroxyethyl)amino]quinoline-3-carboxylate
CID 656280
Ethyl 8-methyl-4-{[2-(4-morpholinyl)ethyl]amino}-3-quinolinecarboxylate
CID 702832

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate (CID 159735531) is ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN(C)C.CCOC(=O)c1cnc2c(C)cccc2c1NCCCN1CCOCC1.CCOC(=O)c1cnc2ccc(C)cc2c1NCCCN1CCOCC1.
What is the InChIKey of ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate?
The InChIKey is NBUDCURDGYTLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H27N3O3.C19H27N3O2/c1-3-26-20(24)17-14-22-18-6-5-15(2)13-16(18)19(17)21-7-4-8-23-9-11-25-12-10-23;1-3-26-20(24)17-14-22-18-15(2)6-4-7-16(18)19(17)21-8-5-9-23-10-12-25-13-11-23;1-6-24-19(23)16-12-21-17-14(3)10-13(2)11-15(17)18(16)20-8-7-9-22(4)5/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,22);4,6-7,14H,3,5,8-13H2,1-2H3,(H,21,22);10-12H,6-9H2,1-5H3,(H,20,21).
What are the key properties of ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate?
ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate has a molecular weight of 1044.35 g/mol, XLogP of 9.10, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate is sourced from PubChem (CID 159735531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).