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

C29H38N4O — CID 10195275

IUPAC2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H38N4O/c1-23-9-10-27-28(30-23)7-4-8-29(27)34-20-19-32-13-11-24(12-14-32)21-25-5-3-6-26(22-25)33-17-15-31(2)16-18-33/h3-10,22,24H,11-21H2,1-2H3
InChIKeyIKXHHGPRLBEKBE-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.63
Rot. Bonds7

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

2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline (PubChem CID 10195275) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
PubChem CID10195275
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H38N4O/c1-23-9-10-27-28(30-23)7-4-8-29(27)34-20-19-32-13-11-24(12-14-32)21-25-5-3-6-26(22-25)33-17-15-31(2)16-18-33/h3-10,22,24H,11-21H2,1-2H3
InChIKeyIKXHHGPRLBEKBE-UHFFFAOYSA-N
XLogP4.63
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline (CID 10195275) is 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5)c4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is IKXHHGPRLBEKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-23-9-10-27-28(30-23)7-4-8-29(27)34-20-19-32-13-11-24(12-14-32)21-25-5-3-6-26(22-25)33-17-15-31(2)16-18-33/h3-10,22,24H,11-21H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 458.65 g/mol, XLogP of 4.63, 7 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-(4-methylpiperazin-1-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 10195275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).