3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

C25H24N4O4 — CID 108543313

IUPAC3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H24N4O4/c26-12-11-22(30)27-13-6-14-28(16-15-27)25(33)21(17-18-7-2-1-3-8-18)29-23(31)19-9-4-5-10-20(19)24(29)32/h1-5,7-10,21H,6,11,13-17H2
InChIKeyOHZLAOMIMBJEEN-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.87
Rot. Bonds5

About 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108543313) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108543313
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H24N4O4/c26-12-11-22(30)27-13-6-14-28(16-15-27)25(33)21(17-18-7-2-1-3-8-18)29-23(31)19-9-4-5-10-20(19)24(29)32/h1-5,7-10,21H,6,11,13-17H2
InChIKeyOHZLAOMIMBJEEN-UHFFFAOYSA-N
XLogP1.87
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167505
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 2856106
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1167514
2-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-5,6-dichloroisoindole-1,3-dione
CID 124579056
2-[(2S)-1-oxo-3-phenyl-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 1325847
2-[1-(azepan-1-yl)-3-(3-chlorophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23877783
N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]propanamide
CID 108556080
2-[1-(azepan-1-yl)-3-(3-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23933938
methyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]carbamate
CID 108564528
2-[(2S)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 1315934

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108543313) is 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCN(C(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is OHZLAOMIMBJEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c26-12-11-22(30)27-13-6-14-28(16-15-27)25(33)21(17-18-7-2-1-3-8-18)29-23(31)19-9-4-5-10-20(19)24(29)32/h1-5,7-10,21H,6,11,13-17H2.
What are the key properties of 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 444.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108543313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).