(2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide

C20H20N2O2 — CID 10448689

IUPAC(2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide
SMILESCC1/C(=C\C(N)=O)c2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-14-18(13-19(21)23)16-9-5-6-10-17(16)20(24)22(14)12-11-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H2,21,23)/b18-13+
InChIKeyQIVLATGBHVTDLU-QGOAFFKASA-N
MW320.39 g/mol
LogP2.64
Rot. Bonds4

About (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide

(2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide (PubChem CID 10448689) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide
PubChem CID10448689
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide
SMILESCC1/C(=C\C(N)=O)c2ccccc2C(=O)N1CCc1ccccc1
InChIInChI=1S/C20H20N2O2/c1-14-18(13-19(21)23)16-9-5-6-10-17(16)20(24)22(14)12-11-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H2,21,23)/b18-13+
InChIKeyQIVLATGBHVTDLU-QGOAFFKASA-N
XLogP2.64
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide?
The IUPAC name of (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide (CID 10448689) is (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide?
The canonical SMILES for (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide is CC1/C(=C\C(N)=O)c2ccccc2C(=O)N1CCc1ccccc1.
What is the InChIKey of (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide?
The InChIKey is QIVLATGBHVTDLU-QGOAFFKASA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-18(13-19(21)23)16-9-5-6-10-17(16)20(24)22(14)12-11-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H2,21,23)/b18-13+.
What are the key properties of (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide?
(2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide has a molecular weight of 320.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-methyl-1-oxo-2-(2-phenylethyl)-3H-isoquinolin-4-ylidene]acetamide is sourced from PubChem (CID 10448689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).