ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate

C29H32Cl2N4O5 — CID 11678731

IUPACethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIInChI=1S/C29H32Cl2N4O5/c1-4-39-29(36)18-6-9-35(10-7-18)8-5-11-40-27-14-23-20(12-26(27)38-3)28(19(16-32)17-33-23)34-24-15-25(37-2)22(31)13-21(24)30/h12-15,17-18H,4-11H2,1-3H3,(H,33,34)
InChIKeyRXUXNDLLFSHIKP-UHFFFAOYSA-N
MW587.50 g/mol
LogP6.22
Rot. Bonds11

About ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate

ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate (PubChem CID 11678731) has the molecular formula C29H32Cl2N4O5 and a molecular weight of 587.50 g/mol. Its IUPAC name is ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate
PubChem CID11678731
Molecular FormulaC29H32Cl2N4O5
Molecular Weight587.50 g/mol
Exact Mass586.17
IUPAC Nameethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIInChI=1S/C29H32Cl2N4O5/c1-4-39-29(36)18-6-9-35(10-7-18)8-5-11-40-27-14-23-20(12-26(27)38-3)28(19(16-32)17-33-23)34-24-15-25(37-2)22(31)13-21(24)30/h12-15,17-18H,4-11H2,1-3H3,(H,33,34)
InChIKeyRXUXNDLLFSHIKP-UHFFFAOYSA-N
XLogP6.22
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate with MolForge

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Related Compounds

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-nitrosopiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 171379934
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)-7-[3-[4-[6-(2-ethoxyethoxy)hexanoyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 155449465
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
CID 72695380
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-ethoxy-7-[2-(1-methylpiperidin-4-yl)ethoxy]quinoline-3-carbonitrile
CID 10346868
2,4-dichloro-5-[[3-cyano-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinolin-4-yl]amino]phenolate
CID 142167880
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
tert-butyl 7-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 72695181
4-(2,4-dichloro-5-methoxyanilino)-7-[3-[4-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
CID 130339916
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 ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate (CID 11678731) is ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1.
What is the InChIKey of ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate?
The InChIKey is RXUXNDLLFSHIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O5/c1-4-39-29(36)18-6-9-35(10-7-18)8-5-11-40-27-14-23-20(12-26(27)38-3)28(19(16-32)17-33-23)34-24-15-25(37-2)22(31)13-21(24)30/h12-15,17-18H,4-11H2,1-3H3,(H,33,34).
What are the key properties of ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate?
ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate has a molecular weight of 587.50 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-cyano-4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinolin-7-yl]oxypropyl]piperidine-4-carboxylate is sourced from PubChem (CID 11678731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).