2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C21H21N5O3 — CID 121023220

IUPAC2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C21H21N5O3/c27-19(13-26-20(28)15-5-1-2-6-16(15)21(26)29)25-10-8-24(9-11-25)18-12-14-4-3-7-17(14)22-23-18/h1-2,5-6,12H,3-4,7-11,13H2
InChIKeyMDFXZUMDSSKTEH-UHFFFAOYSA-N
MW391.43 g/mol
LogP0.91
Rot. Bonds3

About 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 121023220) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID121023220
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2cc3c(nn2)CCC3)CC1
InChIInChI=1S/C21H21N5O3/c27-19(13-26-20(28)15-5-1-2-6-16(15)21(26)29)25-10-8-24(9-11-25)18-12-14-4-3-7-17(14)22-23-18/h1-2,5-6,12H,3-4,7-11,13H2
InChIKeyMDFXZUMDSSKTEH-UHFFFAOYSA-N
XLogP0.91
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 91818382
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122269137
2-[2-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122334072
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 122281024
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2,2-diphenylethanone
CID 122281267
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-pyridazin-3-yloxyethanone
CID 122281458
[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 122281033
1-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91818391
2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 122343794
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 122281083
(2-fluorophenyl)-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]methanone
CID 91632708
(2,5-dichlorophenyl)-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]methanone
CID 122281052

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 121023220) is 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2cc3c(nn2)CCC3)CC1.
What is the InChIKey of 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is MDFXZUMDSSKTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-19(13-26-20(28)15-5-1-2-6-16(15)21(26)29)25-10-8-24(9-11-25)18-12-14-4-3-7-17(14)22-23-18/h1-2,5-6,12H,3-4,7-11,13H2.
What are the key properties of 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 391.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 121023220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).