2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline

C29H31N3O — CID 10288132

IUPAC2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccncc5)c4)CC3)cccc2n1
InChIInChI=1S/C29H31N3O/c1-22-8-9-27-28(31-22)6-3-7-29(27)33-19-18-32-16-12-23(13-17-32)20-24-4-2-5-26(21-24)25-10-14-30-15-11-25/h2-11,14-15,21,23H,12-13,16-20H2,1H3
InChIKeyMHKGSIVWVNSWNG-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.94
Rot. Bonds7

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

2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (PubChem CID 10288132) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
PubChem CID10288132
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccncc5)c4)CC3)cccc2n1
InChIInChI=1S/C29H31N3O/c1-22-8-9-27-28(31-22)6-3-7-29(27)33-19-18-32-16-12-23(13-17-32)20-24-4-2-5-26(21-24)25-10-14-30-15-11-25/h2-11,14-15,21,23H,12-13,16-20H2,1H3
InChIKeyMHKGSIVWVNSWNG-UHFFFAOYSA-N
XLogP5.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (CID 10288132) is 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccncc5)c4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is MHKGSIVWVNSWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c1-22-8-9-27-28(31-22)6-3-7-29(27)33-19-18-32-16-12-23(13-17-32)20-24-4-2-5-26(21-24)25-10-14-30-15-11-25/h2-11,14-15,21,23H,12-13,16-20H2,1H3.
What are the key properties of 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 437.59 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-[(3-pyridin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 10288132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).