ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate

C23H25N5O2 — CID 66716682

IUPACethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(-c3ccc(C#N)nc3)cc2c1NCCCN(C)C
InChIInChI=1S/C23H25N5O2/c1-4-30-23(29)20-15-27-21-9-7-16(17-6-8-18(13-24)26-14-17)12-19(21)22(20)25-10-5-11-28(2)3/h6-9,12,14-15H,4-5,10-11H2,1-3H3,(H,25,27)
InChIKeyGODVKMUUYXLIGK-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.71
Rot. Bonds8

About ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate

ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate (PubChem CID 66716682) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
PubChem CID66716682
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nameethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(-c3ccc(C#N)nc3)cc2c1NCCCN(C)C
InChIInChI=1S/C23H25N5O2/c1-4-30-23(29)20-15-27-21-9-7-16(17-6-8-18(13-24)26-14-17)12-19(21)22(20)25-10-5-11-28(2)3/h6-9,12,14-15H,4-5,10-11H2,1-3H3,(H,25,27)
InChIKeyGODVKMUUYXLIGK-UHFFFAOYSA-N
XLogP3.71
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-acetyl-4-[3-(dimethylamino)propylamino]quinolin-6-yl]pyridine-2-carbonitrile
CID 118671324
ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate
CID 172914482
diethyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 1078338
3-O-ethyl 6-O-methyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 725474
4-[3-(dimethylamino)propylamino]-6-(4-hydroxyphenyl)-N,N-dimethylquinoline-3-carboxamide
CID 66716137
3-[[3,6-bis(ethoxycarbonyl)quinolin-4-yl]amino]propyl-dimethylazanium
CID 3354208
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
CID 3319460

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate (CID 66716682) is ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(-c3ccc(C#N)nc3)cc2c1NCCCN(C)C.
What is the InChIKey of ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate?
The InChIKey is GODVKMUUYXLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-4-30-23(29)20-15-27-21-9-7-16(17-6-8-18(13-24)26-14-17)12-19(21)22(20)25-10-5-11-28(2)3/h6-9,12,14-15H,4-5,10-11H2,1-3H3,(H,25,27).
What are the key properties of ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate?
ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate is sourced from PubChem (CID 66716682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).