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

C21H19ClN2O2 — CID 2325107

IUPAC(4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1/C(=C\N2CCCCC2)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/b17-14-
InChIKeyVGWMXSQVYSDIJO-VKAVYKQESA-N
MW366.85 g/mol
LogP4.35
Rot. Bonds2

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

(4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione (PubChem CID 2325107) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
PubChem CID2325107
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name(4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
SMILESO=C1/C(=C\N2CCCCC2)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/b17-14-
InChIKeyVGWMXSQVYSDIJO-VKAVYKQESA-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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Related Compounds

2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
CID 3431269
3-tert-butylimino-2-(2-chlorophenyl)isoindol-1-one
CID 102105091
2-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517524
6-(2-chlorophenyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 3602141
2-(5-chloro-2-pyrrolidin-1-ylphenyl)isoindole-1,3-dione
CID 168517760
2-(2-chloro-4-cyclopropylphenyl)isoindole-1,3-dione
CID 18451548
2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 4806074
(3Z)-1-methyl-3-[(4-methylpiperazin-1-yl)methylidene]indol-2-one
CID 113217895
4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 7008418
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2459368

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione (CID 2325107) is (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione is O=C1/C(=C\N2CCCCC2)c2ccccc2C(=O)N1c1ccccc1Cl.
What is the InChIKey of (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
The InChIKey is VGWMXSQVYSDIJO-VKAVYKQESA-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/b17-14-.
What are the key properties of (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione?
(4Z)-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 (4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 2325107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).