[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate

C27H30N2O7 — CID 17460073

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)N2CCCCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC
InChIInChI=1S/C27H30N2O7/c1-17(24(30)28-12-8-4-5-9-13-28)36-27(33)18-14-19(23(35-3)22(15-18)34-2)16-29-25(31)20-10-6-7-11-21(20)26(29)32/h6-7,10-11,14-15,17H,4-5,8-9,12-13,16H2,1-3H3
InChIKeyJLZAOYJKMNAGQN-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.45
Rot. Bonds7

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate (PubChem CID 17460073) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
PubChem CID17460073
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)N2CCCCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC
InChIInChI=1S/C27H30N2O7/c1-17(24(30)28-12-8-4-5-9-13-28)36-27(33)18-14-19(23(35-3)22(15-18)34-2)16-29-25(31)20-10-6-7-11-21(20)26(29)32/h6-7,10-11,14-15,17H,4-5,8-9,12-13,16H2,1-3H3
InChIKeyJLZAOYJKMNAGQN-UHFFFAOYSA-N
XLogP3.45
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.45
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

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738693
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55525194
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 8740525
[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624549
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423169
3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 4794693
3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxy-N-(6-methoxy-3-pyridinyl)benzamide
CID 4792750
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067166
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 42903801
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 55328388
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate
CID 2394651

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate (CID 17460073) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate is COc1cc(C(=O)OC(C)C(=O)N2CCCCCC2)cc(CN2C(=O)c3ccccc3C2=O)c1OC.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?
The InChIKey is JLZAOYJKMNAGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-17(24(30)28-12-8-4-5-9-13-28)36-27(33)18-14-19(23(35-3)22(15-18)34-2)16-29-25(31)20-10-6-7-11-21(20)26(29)32/h6-7,10-11,14-15,17H,4-5,8-9,12-13,16H2,1-3H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate has a molecular weight of 494.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 17460073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).