2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C26H29N3O2S — CID 4996786

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2C1
InChIInChI=1S/C26H29N3O2S/c1-26(2)14-22-21(23(30)15-26)13-20(16-27)25(28-22)32-17-24(31)29-10-8-19(9-11-29)12-18-6-4-3-5-7-18/h3-7,13,19H,8-12,14-15,17H2,1-2H3
InChIKeyIMEBHOLTJQYMIY-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 4996786) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
PubChem CID4996786
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)c2cc(C#N)c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2C1
InChIInChI=1S/C26H29N3O2S/c1-26(2)14-22-21(23(30)15-26)13-20(16-27)25(28-22)32-17-24(31)29-10-8-19(9-11-29)12-18-6-4-3-5-7-18/h3-7,13,19H,8-12,14-15,17H2,1-2H3
InChIKeyIMEBHOLTJQYMIY-UHFFFAOYSA-N
XLogP4.68
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile with MolForge

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23965134
(3S)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
CID 7637009
1-(4-benzylpiperidin-1-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17455132
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
1-(4-benzylpiperidin-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4566190
1-(4-benzylpiperidin-1-yl)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 2417436
(6S)-5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41090324
1-(4-benzylpiperidin-1-yl)-2-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)ethanone
CID 136544103
1-(4-benzylpiperidin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706744
1-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55308953
1-(4-benzylpiperidin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707951
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 4996786) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2C1.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is IMEBHOLTJQYMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-26(2)14-22-21(23(30)15-26)13-20(16-27)25(28-22)32-17-24(31)29-10-8-19(9-11-29)12-18-6-4-3-5-7-18/h3-7,13,19H,8-12,14-15,17H2,1-2H3.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 447.60 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 4996786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).