4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C27H24Cl2N4O2S — CID 5330100

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCC(O)CC5)c4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C27H24Cl2N4O2S/c1-35-26-11-25(22(28)10-23(26)29)32-27-18(12-30)13-31-24-9-16(2-3-21(24)27)17-8-20(36-15-17)14-33-6-4-19(34)5-7-33/h2-3,8-11,13,15,19,34H,4-7,14H2,1H3,(H,31,32)
InChIKeyCFDHHRZNUQOKIH-UHFFFAOYSA-N
MW539.49 g/mol
LogP6.85
Rot. Bonds6

About 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 5330100) has the molecular formula C27H24Cl2N4O2S and a molecular weight of 539.49 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID5330100
Molecular FormulaC27H24Cl2N4O2S
Molecular Weight539.49 g/mol
Exact Mass538.10
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCC(O)CC5)c4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C27H24Cl2N4O2S/c1-35-26-11-25(22(28)10-23(26)29)32-27-18(12-30)13-31-24-9-16(2-3-21(24)27)17-8-20(36-15-17)14-33-6-4-19(34)5-7-33/h2-3,8-11,13,15,19,34H,4-7,14H2,1H3,(H,31,32)
InChIKeyCFDHHRZNUQOKIH-UHFFFAOYSA-N
XLogP6.85
TPSA81.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 5330100) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCC(O)CC5)c4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is CFDHHRZNUQOKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O2S/c1-35-26-11-25(22(28)10-23(26)29)32-27-18(12-30)13-31-24-9-16(2-3-21(24)27)17-8-20(36-15-17)14-33-6-4-19(34)5-7-33/h2-3,8-11,13,15,19,34H,4-7,14H2,1H3,(H,31,32).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 539.49 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).