2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione

C21H19ClN2O2 — CID 3431269

IUPAC2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1C(=CN2CCCCC2)c2ccccc2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O2/c22-18-10-4-5-11-19(18)24-20(25)16-9-3-2-8-15(16)17(21(24)26)14-23-12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13H2
InChIKeyVGWMXSQVYSDIJO-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.35
Rot. Bonds2

About 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione

2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione (PubChem CID 3431269) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
PubChem CID3431269
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1C(=CN2CCCCC2)c2ccccc2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C21H19ClN2O2/c22-18-10-4-5-11-19(18)24-20(25)16-9-3-2-8-15(16)17(21(24)26)14-23-12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13H2
InChIKeyVGWMXSQVYSDIJO-UHFFFAOYSA-N
XLogP4.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
The IUPAC name of 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione (CID 3431269) is 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione is O=C1C(=CN2CCCCC2)c2ccccc2C(=O)N1c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
The InChIKey is VGWMXSQVYSDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c22-18-10-4-5-11-19(18)24-20(25)16-9-3-2-8-15(16)17(21(24)26)14-23-12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13H2.
What are the key properties of 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione has a molecular weight of 366.85 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 3431269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).