2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione

C23H26N2O2 — CID 10044206

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O2/c26-22-16-20-8-4-5-9-21(20)23(27)25(22)15-12-18-10-13-24(14-11-18)17-19-6-2-1-3-7-19/h1-9,18H,10-17H2
InChIKeyNYIRMCGMHBUQGJ-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione

2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione (PubChem CID 10044206) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione
PubChem CID10044206
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N2O2/c26-22-16-20-8-4-5-9-21(20)23(27)25(22)15-12-18-10-13-24(14-11-18)17-19-6-2-1-3-7-19/h1-9,18H,10-17H2
InChIKeyNYIRMCGMHBUQGJ-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione (CID 10044206) is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is NYIRMCGMHBUQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-22-16-20-8-4-5-9-21(20)23(27)25(22)15-12-18-10-13-24(14-11-18)17-19-6-2-1-3-7-19/h1-9,18H,10-17H2.
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione?
2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 362.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 10044206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).