5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline

C28H30N2O2 — CID 10127149

IUPAC5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccoc5)c4)CC3)cccc2n1
InChIInChI=1S/C28H30N2O2/c1-21-8-9-26-27(29-21)6-3-7-28(26)32-17-15-30-13-10-22(11-14-30)18-23-4-2-5-24(19-23)25-12-16-31-20-25/h2-9,12,16,19-20,22H,10-11,13-15,17-18H2,1H3
InChIKeySTBMJTIPGVULBR-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.14
Rot. Bonds7

About 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline

5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline (PubChem CID 10127149) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline.

Molecular Properties

Compound Name5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
PubChem CID10127149
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccoc5)c4)CC3)cccc2n1
InChIInChI=1S/C28H30N2O2/c1-21-8-9-26-27(29-21)6-3-7-28(26)32-17-15-30-13-10-22(11-14-30)18-23-4-2-5-24(19-23)25-12-16-31-20-25/h2-9,12,16,19-20,22H,10-11,13-15,17-18H2,1H3
InChIKeySTBMJTIPGVULBR-UHFFFAOYSA-N
XLogP6.14
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
The IUPAC name of 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline (CID 10127149) is 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline.
What is the SMILES notation for 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
The canonical SMILES for 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccoc5)c4)CC3)cccc2n1.
What is the InChIKey of 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
The InChIKey is STBMJTIPGVULBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-21-8-9-26-27(29-21)6-3-7-28(26)32-17-15-30-13-10-22(11-14-30)18-23-4-2-5-24(19-23)25-12-16-31-20-25/h2-9,12,16,19-20,22H,10-11,13-15,17-18H2,1H3.
What are the key properties of 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline has a molecular weight of 426.56 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-(furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline is sourced from PubChem (CID 10127149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).