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

C29H36N4O — CID 69352805

IUPAC2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(=Cc4cccc(N5CCNC(C)C5)c4)CC3)cccc2n1
InChIInChI=1S/C29H36N4O/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/h3-10,19-20,23,30H,11-18,21H2,1-2H3
InChIKeyMRNUSJGMPXXVSC-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.90
Rot. Bonds6

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

2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline (PubChem CID 69352805) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline
PubChem CID69352805
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(=Cc4cccc(N5CCNC(C)C5)c4)CC3)cccc2n1
InChIInChI=1S/C29H36N4O/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/h3-10,19-20,23,30H,11-18,21H2,1-2H3
InChIKeyMRNUSJGMPXXVSC-UHFFFAOYSA-N
XLogP4.90
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline (CID 69352805) is 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline is Cc1ccc2c(OCCN3CCC(=Cc4cccc(N5CCNC(C)C5)c4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is MRNUSJGMPXXVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/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/h3-10,19-20,23,30H,11-18,21H2,1-2H3.
What are the key properties of 2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[[3-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 456.63 g/mol, XLogP of 4.90, 6 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-(3-methylpiperazin-1-yl)phenyl]methylidene]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 69352805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).