tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate

C23H36N4O6 — CID 168873381

IUPACtert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)CC1
InChIInChI=1S/C23H36N4O6/c1-23(2,3)33-22(32)26-10-4-9-25(11-12-26)14-5-6-15-16(13-14)21(31)27(20(15)30)17-7-8-18(28)24-19(17)29/h5-6,13,17-21,24,28-31H,4,7-12H2,1-3H3
InChIKeyIXUMDSGIOVELCU-UHFFFAOYSA-N
MW464.56 g/mol
LogP0.82
Rot. Bonds2

About tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate (PubChem CID 168873381) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate
PubChem CID168873381
Molecular FormulaC23H36N4O6
Molecular Weight464.56 g/mol
Exact Mass464.26
IUPAC Nametert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)CC1
InChIInChI=1S/C23H36N4O6/c1-23(2,3)33-22(32)26-10-4-9-25(11-12-26)14-5-6-15-16(13-14)21(31)27(20(15)30)17-7-8-18(28)24-19(17)29/h5-6,13,17-21,24,28-31H,4,7-12H2,1-3H3
InChIKeyIXUMDSGIOVELCU-UHFFFAOYSA-N
XLogP0.82
TPSA128.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-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

tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
CID 171785570
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 171785548
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[2-(3,5-dihydroxypiperazin-2-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]piperazine-1-carboxylate
CID 176895126
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate (CID 168873381) is tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is IXUMDSGIOVELCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-23(2,3)33-22(32)26-10-4-9-25(11-12-26)14-5-6-15-16(13-14)21(31)27(20(15)30)17-7-8-18(28)24-19(17)29/h5-6,13,17-21,24,28-31H,4,7-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 0.82, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168873381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).