(6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

C22H22N2O3 — CID 171349206

IUPAC(6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESCN1CCN(c2ccc(/C=C3\Cc4cc5c(cc4C3=O)OCO5)cc2)CC1
InChIInChI=1S/C22H22N2O3/c1-23-6-8-24(9-7-23)18-4-2-15(3-5-18)10-17-11-16-12-20-21(27-14-26-20)13-19(16)22(17)25/h2-5,10,12-13H,6-9,11,14H2,1H3/b17-10+
InChIKeyIQUPCCJNTZOMPD-LICLKQGHSA-N
MW362.43 g/mol
LogP2.99
Rot. Bonds2

About (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one

(6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (PubChem CID 171349206) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.

Molecular Properties

Compound Name(6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
PubChem CID171349206
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
SMILESCN1CCN(c2ccc(/C=C3\Cc4cc5c(cc4C3=O)OCO5)cc2)CC1
InChIInChI=1S/C22H22N2O3/c1-23-6-8-24(9-7-23)18-4-2-15(3-5-18)10-17-11-16-12-20-21(27-14-26-20)13-19(16)22(17)25/h2-5,10,12-13H,6-9,11,14H2,1H3/b17-10+
InChIKeyIQUPCCJNTZOMPD-LICLKQGHSA-N
XLogP2.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 178159387
(7E)-7-[(4-piperidin-1-ylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602406
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
6-[(3,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 54035793
7-hydroxy-2-[(4-morpholin-4-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175569033
(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 134142133
(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 178159399
(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155817371
(6E)-6-[(2,3-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155806484
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(7E)-7-[(4-methylphenyl)methylidene]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 60602433
3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one
CID 151059181

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The IUPAC name of (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one (CID 171349206) is (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one.
What is the SMILES notation for (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The canonical SMILES for (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is CN1CCN(c2ccc(/C=C3\Cc4cc5c(cc4C3=O)OCO5)cc2)CC1.
What is the InChIKey of (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
The InChIKey is IQUPCCJNTZOMPD-LICLKQGHSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-23-6-8-24(9-7-23)18-4-2-15(3-5-18)10-17-11-16-12-20-21(27-14-26-20)13-19(16)22(17)25/h2-5,10,12-13H,6-9,11,14H2,1H3/b17-10+.
What are the key properties of (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one?
(6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one has a molecular weight of 362.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one is sourced from PubChem (CID 171349206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).