2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one

C29H32N2O2 — CID 18794673

IUPAC2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccc(OCc3ccncc3)cc2CCC1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C29H32N2O2/c32-29-25(14-19-31-17-12-24(13-18-31)23-4-2-1-3-5-23)6-7-26-20-27(8-9-28(26)29)33-21-22-10-15-30-16-11-22/h1-5,8-11,15-16,20,24-25H,6-7,12-14,17-19,21H2
InChIKeyJCEOCMYRBQPMLY-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.68
Rot. Bonds7

About 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one

2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18794673) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18794673
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccc(OCc3ccncc3)cc2CCC1CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C29H32N2O2/c32-29-25(14-19-31-17-12-24(13-18-31)23-4-2-1-3-5-23)6-7-26-20-27(8-9-28(26)29)33-21-22-10-15-30-16-11-22/h1-5,8-11,15-16,20,24-25H,6-7,12-14,17-19,21H2
InChIKeyJCEOCMYRBQPMLY-UHFFFAOYSA-N
XLogP5.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 18794673) is 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccc(OCc3ccncc3)cc2CCC1CCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JCEOCMYRBQPMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c32-29-25(14-19-31-17-12-24(13-18-31)23-4-2-1-3-5-23)6-7-26-20-27(8-9-28(26)29)33-21-22-10-15-30-16-11-22/h1-5,8-11,15-16,20,24-25H,6-7,12-14,17-19,21H2.
What are the key properties of 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one?
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 440.59 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18794673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).