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

C28H25Cl2N5O2 — CID 23437844

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(O)CC5)cn4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C28H25Cl2N5O2/c1-37-27-12-26(22(29)11-23(27)30)34-28-19(13-31)15-33-25-10-18(3-4-21(25)28)24-5-2-17(14-32-24)16-35-8-6-20(36)7-9-35/h2-5,10-12,14-15,20,36H,6-9,16H2,1H3,(H,33,34)
InChIKeyDDLULHHQPFFTTL-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.18
Rot. Bonds6

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

4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile (PubChem CID 23437844) has the molecular formula C28H25Cl2N5O2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
PubChem CID23437844
Molecular FormulaC28H25Cl2N5O2
Molecular Weight534.45 g/mol
Exact Mass533.14
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(O)CC5)cn4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C28H25Cl2N5O2/c1-37-27-12-26(22(29)11-23(27)30)34-28-19(13-31)15-33-25-10-18(3-4-21(25)28)24-5-2-17(14-32-24)16-35-8-6-20(36)7-9-35/h2-5,10-12,14-15,20,36H,6-9,16H2,1H3,(H,33,34)
InChIKeyDDLULHHQPFFTTL-UHFFFAOYSA-N
XLogP6.18
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.18
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]-2-pyridinyl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile (CID 23437844) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(O)CC5)cn4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
The InChIKey is DDLULHHQPFFTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O2/c1-37-27-12-26(22(29)11-23(27)30)34-28-19(13-31)15-33-25-10-18(3-4-21(25)28)24-5-2-17(14-32-24)16-35-8-6-20(36)7-9-35/h2-5,10-12,14-15,20,36H,6-9,16H2,1H3,(H,33,34).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]quinoline-3-carbonitrile has a molecular weight of 534.45 g/mol, XLogP of 6.18, 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]-2-pyridinyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).