2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione

C22H21NO3 — CID 167644004

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione
SMILESC=C1CCC(C2C(=O)c3cccc4c(C(C)C)ccc(c34)C2=O)C(=O)N1
InChIInChI=1S/C22H21NO3/c1-11(2)13-9-10-16-18-14(13)5-4-6-15(18)20(24)19(21(16)25)17-8-7-12(3)23-22(17)26/h4-6,9-11,17,19H,3,7-8H2,1-2H3,(H,23,26)
InChIKeyMQTFREBSBQPZDA-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.00
Rot. Bonds2

About 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione (PubChem CID 167644004) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione
PubChem CID167644004
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione
SMILESC=C1CCC(C2C(=O)c3cccc4c(C(C)C)ccc(c34)C2=O)C(=O)N1
InChIInChI=1S/C22H21NO3/c1-11(2)13-9-10-16-18-14(13)5-4-6-15(18)20(24)19(21(16)25)17-8-7-12(3)23-22(17)26/h4-6,9-11,17,19H,3,7-8H2,1-2H3,(H,23,26)
InChIKeyMQTFREBSBQPZDA-UHFFFAOYSA-N
XLogP4.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione (CID 167644004) is 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione is C=C1CCC(C2C(=O)c3cccc4c(C(C)C)ccc(c34)C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione?
The InChIKey is MQTFREBSBQPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-11(2)13-9-10-16-18-14(13)5-4-6-15(18)20(24)19(21(16)25)17-8-7-12(3)23-22(17)26/h4-6,9-11,17,19H,3,7-8H2,1-2H3,(H,23,26).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione has a molecular weight of 347.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-6-propan-2-ylphenalene-1,3-dione is sourced from PubChem (CID 167644004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).