2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C26H32N6O3 — CID 122334965

IUPAC2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C26H32N6O3/c33-24(10-7-15-32-25(34)20-8-3-4-9-21(20)26(32)35)31-18-16-30(17-19-31)23-12-11-22(27-28-23)29-13-5-1-2-6-14-29/h3-4,8-9,11-12H,1-2,5-7,10,13-19H2
InChIKeyUTYFHMKBTSLACX-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.58
Rot. Bonds6

About 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 122334965) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID122334965
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C26H32N6O3/c33-24(10-7-15-32-25(34)20-8-3-4-9-21(20)26(32)35)31-18-16-30(17-19-31)23-12-11-22(27-28-23)29-13-5-1-2-6-14-29/h3-4,8-9,11-12H,1-2,5-7,10,13-19H2
InChIKeyUTYFHMKBTSLACX-UHFFFAOYSA-N
XLogP2.58
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122343491
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110422399
2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 46463580
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
(2-oxo-2-piperidin-1-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 55317694

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 122334965) is 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is UTYFHMKBTSLACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c33-24(10-7-15-32-25(34)20-8-3-4-9-21(20)26(32)35)31-18-16-30(17-19-31)23-12-11-22(27-28-23)29-13-5-1-2-6-14-29/h3-4,8-9,11-12H,1-2,5-7,10,13-19H2.
What are the key properties of 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 476.58 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 122334965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).