2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione

C23H24N4O4 — CID 108543457

IUPAC2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C23H24N4O4/c28-20(9-4-13-27-22(30)18-7-1-2-8-19(18)23(27)31)25-11-5-12-26(15-14-25)21(29)17-6-3-10-24-16-17/h1-3,6-8,10,16H,4-5,9,11-15H2
InChIKeyTWFOSRHXYGTRNR-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.83
Rot. Bonds5

About 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione

2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione (PubChem CID 108543457) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
PubChem CID108543457
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C23H24N4O4/c28-20(9-4-13-27-22(30)18-7-1-2-8-19(18)23(27)31)25-11-5-12-26(15-14-25)21(29)17-6-3-10-24-16-17/h1-3,6-8,10,16H,4-5,9,11-15H2
InChIKeyTWFOSRHXYGTRNR-UHFFFAOYSA-N
XLogP1.83
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122334965

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione (CID 108543457) is 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is TWFOSRHXYGTRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c28-20(9-4-13-27-22(30)18-7-1-2-8-19(18)23(27)31)25-11-5-12-26(15-14-25)21(29)17-6-3-10-24-16-17/h1-3,6-8,10,16H,4-5,9,11-15H2.
What are the key properties of 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 420.47 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 108543457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).