6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one

C24H29N3O2 — CID 10111054

IUPAC6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
SMILES[H]/N=C(\C)N1CCC(Oc2ccc3c(c2)CCN(CCc2ccccc2)C3=O)CC1
InChIInChI=1S/C24H29N3O2/c1-18(25)26-15-11-21(12-16-26)29-22-7-8-23-20(17-22)10-14-27(24(23)28)13-9-19-5-3-2-4-6-19/h2-8,17,21,25H,9-16H2,1H3/b25-18+
InChIKeyWJDJVMUEAYHIPT-XIEYBQDHSA-N
MW391.52 g/mol
LogP3.77
Rot. Bonds5

About 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one

6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 10111054) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID10111054
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
SMILES[H]/N=C(\C)N1CCC(Oc2ccc3c(c2)CCN(CCc2ccccc2)C3=O)CC1
InChIInChI=1S/C24H29N3O2/c1-18(25)26-15-11-21(12-16-26)29-22-7-8-23-20(17-22)10-14-27(24(23)28)13-9-19-5-3-2-4-6-19/h2-8,17,21,25H,9-16H2,1H3/b25-18+
InChIKeyWJDJVMUEAYHIPT-XIEYBQDHSA-N
XLogP3.77
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one (CID 10111054) is 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one is [H]/N=C(\C)N1CCC(Oc2ccc3c(c2)CCN(CCc2ccccc2)C3=O)CC1.
What is the InChIKey of 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WJDJVMUEAYHIPT-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18(25)26-15-11-21(12-16-26)29-22-7-8-23-20(17-22)10-14-27(24(23)28)13-9-19-5-3-2-4-6-19/h2-8,17,21,25H,9-16H2,1H3/b25-18+.
What are the key properties of 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one?
6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 391.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethanimidoylpiperidin-4-yl)oxy-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 10111054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).