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

C28H35N3O — CID 10173443

IUPAC2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5)c4)CC3)cccc2n1
InChIInChI=1S/C28H35N3O/c1-22-10-11-26-27(29-22)8-5-9-28(26)32-19-18-30-16-12-23(13-17-30)20-24-6-4-7-25(21-24)31-14-2-3-15-31/h4-11,21,23H,2-3,12-20H2,1H3
InChIKeyUQEVOSZWLMVVJM-UHFFFAOYSA-N
MW429.61 g/mol
LogP5.48
Rot. Bonds7

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

2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (PubChem CID 10173443) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.

Molecular Properties

Compound Name2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
PubChem CID10173443
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5)c4)CC3)cccc2n1
InChIInChI=1S/C28H35N3O/c1-22-10-11-26-27(29-22)8-5-9-28(26)32-19-18-30-16-12-23(13-17-30)20-24-6-4-7-25(21-24)31-14-2-3-15-31/h4-11,21,23H,2-3,12-20H2,1H3
InChIKeyUQEVOSZWLMVVJM-UHFFFAOYSA-N
XLogP5.48
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 55.48
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-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The IUPAC name of 2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline (CID 10173443) is 2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline.
What is the SMILES notation for 2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The canonical SMILES for 2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5)c4)CC3)cccc2n1.
What is the InChIKey of 2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
The InChIKey is UQEVOSZWLMVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-22-10-11-26-27(29-22)8-5-9-28(26)32-19-18-30-16-12-23(13-17-30)20-24-6-4-7-25(21-24)31-14-2-3-15-31/h4-11,21,23H,2-3,12-20H2,1H3.
What are the key properties of 2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline?
2-methyl-5-[2-[4-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline has a molecular weight of 429.61 g/mol, XLogP of 5.48, 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-pyrrolidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline is sourced from PubChem (CID 10173443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).