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

C29H37N3O — CID 10127424

IUPAC2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCCC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H37N3O/c1-23-11-12-27-28(30-23)9-6-10-29(27)33-20-19-31-17-13-24(14-18-31)21-25-7-5-8-26(22-25)32-15-3-2-4-16-32/h5-12,22,24H,2-4,13-21H2,1H3
InChIKeyHJKPESIJLFZXDW-UHFFFAOYSA-N
MW443.64 g/mol
LogP5.87
Rot. Bonds7

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

2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (PubChem CID 10127424) 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-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
PubChem CID10127424
Molecular FormulaC29H37N3O
Molecular Weight443.64 g/mol
Exact Mass443.29
IUPAC Name2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCCC5)c4)CC3)cccc2n1
InChIInChI=1S/C29H37N3O/c1-23-11-12-27-28(30-23)9-6-10-29(27)33-20-19-31-17-13-24(14-18-31)21-25-7-5-8-26(22-25)32-15-3-2-4-16-32/h5-12,22,24H,2-4,13-21H2,1H3
InChIKeyHJKPESIJLFZXDW-UHFFFAOYSA-N
XLogP5.87
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 55.87
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-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (CID 10127424) is 2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCCC5)c4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is HJKPESIJLFZXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O/c1-23-11-12-27-28(30-23)9-6-10-29(27)33-20-19-31-17-13-24(14-18-31)21-25-7-5-8-26(22-25)32-15-3-2-4-16-32/h5-12,22,24H,2-4,13-21H2,1H3.
What are the key properties of 2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 443.64 g/mol, XLogP of 5.87, 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-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 10127424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).