4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

C27H31Cl2N5O3 — CID 5328941

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIInChI=1S/C27H31Cl2N5O3/c1-4-33-7-9-34(10-8-33)6-5-11-37-26-14-22-19(12-25(26)36-3)27(18(16-30)17-31-22)32-23-15-24(35-2)21(29)13-20(23)28/h12-15,17H,4-11H2,1-3H3,(H,31,32)
InChIKeyBIEFBSIFAKMKOT-UHFFFAOYSA-N
MW544.48 g/mol
LogP5.58
Rot. Bonds10

About 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 5328941) has the molecular formula C27H31Cl2N5O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
PubChem CID5328941
Molecular FormulaC27H31Cl2N5O3
Molecular Weight544.48 g/mol
Exact Mass543.18
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile
SMILESCCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1
InChIInChI=1S/C27H31Cl2N5O3/c1-4-33-7-9-34(10-8-33)6-5-11-37-26-14-22-19(12-25(26)36-3)27(18(16-30)17-31-22)32-23-15-24(35-2)21(29)13-20(23)28/h12-15,17H,4-11H2,1-3H3,(H,31,32)
InChIKeyBIEFBSIFAKMKOT-UHFFFAOYSA-N
XLogP5.58
TPSA82.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile (CID 5328941) is 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4cc(OC)c(Cl)cc4Cl)c3cc2OC)CC1.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
The InChIKey is BIEFBSIFAKMKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O3/c1-4-33-7-9-34(10-8-33)6-5-11-37-26-14-22-19(12-25(26)36-3)27(18(16-30)17-31-22)32-23-15-24(35-2)21(29)13-20(23)28/h12-15,17H,4-11H2,1-3H3,(H,31,32).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 544.48 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[3-(4-ethylpiperazin-1-yl)propoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).