methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate

C18H21N3O5 — CID 110798783

IUPACmethyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H21N3O5/c1-26-18(25)20-9-4-8-19(11-12-20)15(22)7-10-21-16(23)13-5-2-3-6-14(13)17(21)24/h2-3,5-6H,4,7-12H2,1H3
InChIKeyHYIZBBHCGBWWAU-UHFFFAOYSA-N
MW359.38 g/mol
LogP0.97
Rot. Bonds3

About methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate

methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 110798783) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
PubChem CID110798783
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namemethyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H21N3O5/c1-26-18(25)20-9-4-8-19(11-12-20)15(22)7-10-21-16(23)13-5-2-3-6-14(13)17(21)24/h2-3,5-6H,4,7-12H2,1H3
InChIKeyHYIZBBHCGBWWAU-UHFFFAOYSA-N
XLogP0.97
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.97
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

methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione
CID 108546099
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546025

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate (CID 110798783) is methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is HYIZBBHCGBWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-26-18(25)20-9-4-8-19(11-12-20)15(22)7-10-21-16(23)13-5-2-3-6-14(13)17(21)24/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate?
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).