(4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone

C18H22N2O3 — CID 51095488

IUPAC(4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
SMILESCCOC1CCN(C(=O)c2cc3ccccc3c(OC)n2)CC1
InChIInChI=1S/C18H22N2O3/c1-3-23-14-8-10-20(11-9-14)18(21)16-12-13-6-4-5-7-15(13)17(19-16)22-2/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyXNBRFWSSRWRWHM-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.88
Rot. Bonds4

About (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone

(4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone (PubChem CID 51095488) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name(4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
PubChem CID51095488
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
SMILESCCOC1CCN(C(=O)c2cc3ccccc3c(OC)n2)CC1
InChIInChI=1S/C18H22N2O3/c1-3-23-14-8-10-20(11-9-14)18(21)16-12-13-6-4-5-7-15(13)17(19-16)22-2/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyXNBRFWSSRWRWHM-UHFFFAOYSA-N
XLogP2.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
The IUPAC name of (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone (CID 51095488) is (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone.
What is the SMILES notation for (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
The canonical SMILES for (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone is CCOC1CCN(C(=O)c2cc3ccccc3c(OC)n2)CC1.
What is the InChIKey of (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
The InChIKey is XNBRFWSSRWRWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-14-8-10-20(11-9-14)18(21)16-12-13-6-4-5-7-15(13)17(19-16)22-2/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone?
(4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone has a molecular weight of 314.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxypiperidin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone is sourced from PubChem (CID 51095488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).