[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

C30H33N3O7 — CID 108929659

IUPAC[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1
InChIInChI=1S/C30H33N3O7/c1-2-39-30(38)40-23-12-9-20(10-13-23)26(34)31-15-6-16-32(18-17-31)27(35)21-11-14-24-25(19-21)29(37)33(28(24)36)22-7-4-3-5-8-22/h9-14,19,22H,2-8,15-18H2,1H3
InChIKeyLFDLONXLZYLMNJ-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.14
Rot. Bonds5

About [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929659) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929659
Molecular FormulaC30H33N3O7
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1
InChIInChI=1S/C30H33N3O7/c1-2-39-30(38)40-23-12-9-20(10-13-23)26(34)31-15-6-16-32(18-17-31)27(35)21-11-14-24-25(19-21)29(37)33(28(24)36)22-7-4-3-5-8-22/h9-14,19,22H,2-8,15-18H2,1H3
InChIKeyLFDLONXLZYLMNJ-UHFFFAOYSA-N
XLogP4.14
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate with MolForge

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Related Compounds

[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929657
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930967
methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568364
5-[4-(3-chloropropanoyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568363
5-[4-(2-chloroacetyl)piperazine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 108568370
5-(4-aminopiperidine-1-carbonyl)-2-cyclohexylisoindole-1,3-dione;hydrochloride
CID 119373915
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929754
5-[2-(aminomethyl)piperidine-1-carbonyl]-2-cyclohexylisoindole-1,3-dione
CID 119467137

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (CID 108929659) is [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1.
What is the InChIKey of [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is LFDLONXLZYLMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-2-39-30(38)40-23-12-9-20(10-13-23)26(34)31-15-6-16-32(18-17-31)27(35)21-11-14-24-25(19-21)29(37)33(28(24)36)22-7-4-3-5-8-22/h9-14,19,22H,2-8,15-18H2,1H3.
What are the key properties of [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 547.61 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).