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

C29H37N3O — CID 44581603

IUPAC2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(C5CCNCC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H37N3O/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/h2-9,21,23,25,30H,10-20H2,1H3
InChIKeyYDWJETYFWHGWOK-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.34
Rot. Bonds7

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

2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (PubChem CID 44581603) has the molecular formula C29H37N3O and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
PubChem CID44581603
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(C5CCNCC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H37N3O/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/h2-9,21,23,25,30H,10-20H2,1H3
InChIKeyYDWJETYFWHGWOK-UHFFFAOYSA-N
XLogP5.34
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (CID 44581603) is 2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[(3-piperidin-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-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is YDWJETYFWHGWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/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/h2-9,21,23,25,30H,10-20H2,1H3.
What are the key properties of 2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 443.64 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[4-[(3-piperidin-4-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 44581603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).