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

C29H38N4O — CID 10238565

IUPAC2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@@H](C)C5)c4)CC3)cccc2n1
InChIInChI=1S/C29H38N4O/c1-22-9-10-27-28(31-22)7-4-8-29(27)34-18-17-32-14-11-24(12-15-32)19-25-5-3-6-26(20-25)33-16-13-30-23(2)21-33/h3-10,20,23-24,30H,11-19,21H2,1-2H3/t23-/m0/s1
InChIKeyNFVFIUGUGNHBRW-QHCPKHFHSA-N
MW458.65 g/mol
LogP4.67
Rot. Bonds7

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

2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline (PubChem CID 10238565) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
PubChem CID10238565
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC Name2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@@H](C)C5)c4)CC3)cccc2n1
InChIInChI=1S/C29H38N4O/c1-22-9-10-27-28(31-22)7-4-8-29(27)34-18-17-32-14-11-24(12-15-32)19-25-5-3-6-26(20-25)33-16-13-30-23(2)21-33/h3-10,20,23-24,30H,11-19,21H2,1-2H3/t23-/m0/s1
InChIKeyNFVFIUGUGNHBRW-QHCPKHFHSA-N
XLogP4.67
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-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-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline (CID 10238565) is 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@@H](C)C5)c4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is NFVFIUGUGNHBRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H38N4O/c1-22-9-10-27-28(31-22)7-4-8-29(27)34-18-17-32-14-11-24(12-15-32)19-25-5-3-6-26(20-25)33-16-13-30-23(2)21-33/h3-10,20,23-24,30H,11-19,21H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 458.65 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-[[3-[(3S)-3-methylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 10238565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).