[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate

C41H28N4O12 — CID 163569340

IUPAC[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CN)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN)C3=O)cc1
InChIInChI=1S/C41H28N4O12/c1-21-16-28(56-38(50)22-2-8-26(9-3-22)54-40(52)24-6-13-29-31(17-24)36(48)44(19-42)34(29)46)12-15-33(21)57-39(51)23-4-10-27(11-5-23)55-41(53)25-7-14-30-32(18-25)37(49)45(20-43)35(30)47/h2-18H,19-20,42-43H2,1H3
InChIKeyQOROPNSRLVYZJU-UHFFFAOYSA-N
MW768.69 g/mol
LogP3.90
Rot. Bonds10

About [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate

[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 163569340) has the molecular formula C41H28N4O12 and a molecular weight of 768.69 g/mol. Its IUPAC name is [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID163569340
Molecular FormulaC41H28N4O12
Molecular Weight768.69 g/mol
Exact Mass768.17
IUPAC Name[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CN)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN)C3=O)cc1
InChIInChI=1S/C41H28N4O12/c1-21-16-28(56-38(50)22-2-8-26(9-3-22)54-40(52)24-6-13-29-31(17-24)36(48)44(19-42)34(29)46)12-15-33(21)57-39(51)23-4-10-27(11-5-23)55-41(53)25-7-14-30-32(18-25)37(49)45(20-43)35(30)47/h2-18H,19-20,42-43H2,1H3
InChIKeyQOROPNSRLVYZJU-UHFFFAOYSA-N
XLogP3.90
TPSA232.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.69
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis([4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;bis([4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxy-3-methylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);bis([4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate)
CID 163541013
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
(3,4-dimethylphenyl) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 9324330
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
[4-[3-(dimethylcarbamoyl)-4-formylbenzoyl]oxy-3-methylphenyl] 2-(ethylamino)-1,3-dioxoisoindole-5-carboxylate
CID 142623826
[4-[2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carbonyl]oxyphenyl] 2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3094255
[4-[4-[4-[[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-hydroxymethoxy]benzoyl]oxy-2-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;1-[4-[1-[4-(2,5-dioxopyrrol-1-yl)phenyl]cyclohexyl]phenyl]pyrrole-2,5-dione
CID 163778909

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate (CID 163569340) is [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)N(CN)C4=O)cc2)ccc1OC(=O)c1ccc(OC(=O)c2ccc3c(c2)C(=O)N(CN)C3=O)cc1.
What is the InChIKey of [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QOROPNSRLVYZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4O12/c1-21-16-28(56-38(50)22-2-8-26(9-3-22)54-40(52)24-6-13-29-31(17-24)36(48)44(19-42)34(29)46)12-15-33(21)57-39(51)23-4-10-27(11-5-23)55-41(53)25-7-14-30-32(18-25)37(49)45(20-43)35(30)47/h2-18H,19-20,42-43H2,1H3.
What are the key properties of [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate?
[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 768.69 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 163569340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).