2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline

C30H39N3O3S — CID 44581235

IUPAC2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(S(C)(=O)=O)CC5)c4)CC3)cccc2n1
InChIInChI=1S/C30H39N3O3S/c1-23-9-10-28-29(31-23)7-4-8-30(28)36-20-19-32-15-11-24(12-16-32)21-25-5-3-6-27(22-25)26-13-17-33(18-14-26)37(2,34)35/h3-10,22,24,26H,11-21H2,1-2H3
InChIKeyXPNIZGYNEMMEKJ-UHFFFAOYSA-N
MW521.73 g/mol
LogP5.02
Rot. Bonds8

About 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline

2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline (PubChem CID 44581235) has the molecular formula C30H39N3O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
PubChem CID44581235
Molecular FormulaC30H39N3O3S
Molecular Weight521.73 g/mol
Exact Mass521.27
IUPAC Name2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(S(C)(=O)=O)CC5)c4)CC3)cccc2n1
InChIInChI=1S/C30H39N3O3S/c1-23-9-10-28-29(31-23)7-4-8-30(28)36-20-19-32-15-11-24(12-16-32)21-25-5-3-6-27(22-25)26-13-17-33(18-14-26)37(2,34)35/h3-10,22,24,26H,11-21H2,1-2H3
InChIKeyXPNIZGYNEMMEKJ-UHFFFAOYSA-N
XLogP5.02
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline (CID 44581235) is 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(S(C)(=O)=O)CC5)c4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is XPNIZGYNEMMEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S/c1-23-9-10-28-29(31-23)7-4-8-30(28)36-20-19-32-15-11-24(12-16-32)21-25-5-3-6-27(22-25)26-13-17-33(18-14-26)37(2,34)35/h3-10,22,24,26H,11-21H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 521.73 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-[[3-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 44581235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).