7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

C31H32N4O4 — CID 23438309

IUPAC7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCC(O)CC5)c4)ccc23)cc(OC)c1OC
InChIInChI=1S/C31H32N4O4/c1-37-28-15-24(16-29(38-2)31(28)39-3)34-30-23(17-32)18-33-27-14-22(7-8-26(27)30)21-6-4-5-20(13-21)19-35-11-9-25(36)10-12-35/h4-8,13-16,18,25,36H,9-12,19H2,1-3H3,(H,33,34)
InChIKeyUDJKTCUFIJVFDO-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.50
Rot. Bonds8

About 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile

7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (PubChem CID 23438309) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
PubChem CID23438309
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCC(O)CC5)c4)ccc23)cc(OC)c1OC
InChIInChI=1S/C31H32N4O4/c1-37-28-15-24(16-29(38-2)31(28)39-3)34-30-23(17-32)18-33-27-14-22(7-8-26(27)30)21-6-4-5-20(13-21)19-35-11-9-25(36)10-12-35/h4-8,13-16,18,25,36H,9-12,19H2,1-3H3,(H,33,34)
InChIKeyUDJKTCUFIJVFDO-UHFFFAOYSA-N
XLogP5.50
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile (CID 23438309) is 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCC(O)CC5)c4)ccc23)cc(OC)c1OC.
What is the InChIKey of 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
The InChIKey is UDJKTCUFIJVFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-37-28-15-24(16-29(38-2)31(28)39-3)34-30-23(17-32)18-33-27-14-22(7-8-26(27)30)21-6-4-5-20(13-21)19-35-11-9-25(36)10-12-35/h4-8,13-16,18,25,36H,9-12,19H2,1-3H3,(H,33,34).
What are the key properties of 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile?
7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile has a molecular weight of 524.62 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 23438309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).