4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile

C27H30Cl2N4O3 — CID 10346868

IUPAC4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile
SMILESCCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCC1CCN(C)CC1
InChIInChI=1S/C27H30Cl2N4O3/c1-4-35-25-11-19-22(13-26(25)36-10-7-17-5-8-33(2)9-6-17)31-16-18(15-30)27(19)32-23-14-24(34-3)21(29)12-20(23)28/h11-14,16-17H,4-10H2,1-3H3,(H,31,32)
InChIKeyJQGPWNQWNMMMAS-UHFFFAOYSA-N
MW529.47 g/mol
LogP6.67
Rot. Bonds9

About 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile (PubChem CID 10346868) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile
PubChem CID10346868
Molecular FormulaC27H30Cl2N4O3
Molecular Weight529.47 g/mol
Exact Mass528.17
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile
SMILESCCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCC1CCN(C)CC1
InChIInChI=1S/C27H30Cl2N4O3/c1-4-35-25-11-19-22(13-26(25)36-10-7-17-5-8-33(2)9-6-17)31-16-18(15-30)27(19)32-23-14-24(34-3)21(29)12-20(23)28/h11-14,16-17H,4-10H2,1-3H3,(H,31,32)
InChIKeyJQGPWNQWNMMMAS-UHFFFAOYSA-N
XLogP6.67
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate
CID 11678731
7-[3-(4-aminopiperazin-1-yl)propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 154688469
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]propoxy]quinoline-3-carbonitrile
CID 137421535
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 72695380
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
CID 142167880
7-[3-[4-(1-aminocyclopropyl)piperazin-1-yl]propoxy]-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinoline-3-carbonitrile
CID 123353832
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-enyl]quinoline-3-carbonitrile
CID 68921431
4-(2,4-dimethylanilino)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile;6-methoxy-4-(5-methoxy-2,4-dimethylanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-3-carbonitrile
CID 68531020
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 155449465
4-(2,4-dichloro-5-hydroxyanilino)-7-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 58741108

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile (CID 10346868) is 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile is CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1OCCC1CCN(C)CC1.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile?
The InChIKey is JQGPWNQWNMMMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c1-4-35-25-11-19-22(13-26(25)36-10-7-17-5-8-33(2)9-6-17)31-16-18(15-30)27(19)32-23-14-24(34-3)21(29)12-20(23)28/h11-14,16-17H,4-10H2,1-3H3,(H,31,32).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile has a molecular weight of 529.47 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-6-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 10346868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).