[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate

C26H27N3O7 — CID 108929534

IUPAC[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)cc1
InChIInChI=1S/C26H27N3O7/c1-4-35-26(34)36-19-8-5-17(6-9-19)22(30)27-11-13-28(14-12-27)23(31)18-7-10-20-21(15-18)25(33)29(16(2)3)24(20)32/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeySHAXMHNYGLTHFA-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.82
Rot. Bonds5

About [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate

[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929534) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929534
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)cc1
InChIInChI=1S/C26H27N3O7/c1-4-35-26(34)36-19-8-5-17(6-9-19)22(30)27-11-13-28(14-12-27)23(31)18-7-10-20-21(15-18)25(33)29(16(2)3)24(20)32/h5-10,15-16H,4,11-14H2,1-3H3
InChIKeySHAXMHNYGLTHFA-UHFFFAOYSA-N
XLogP2.82
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.82
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'}

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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
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
CID 108568210
[4-[4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929659
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
[4-[[3-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930771
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533025
[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929563
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate (CID 108929534) is [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)cc1.
What is the InChIKey of [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is SHAXMHNYGLTHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-4-35-26(34)36-19-8-5-17(6-9-19)22(30)27-11-13-28(14-12-27)23(31)18-7-10-20-21(15-18)25(33)29(16(2)3)24(20)32/h5-10,15-16H,4,11-14H2,1-3H3.
What are the key properties of [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 493.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).