tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate

C22H30N4O4 — CID 177239138

IUPACtert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C(=O)OC(C)(C)C)C3)C1=O
InChIInChI=1S/C22H30N4O4/c1-6-24-10-7-11-25(20(24)27)18-12-15-14-26(21(28)30-22(2,3)4)17(8-9-23)16(15)13-19(18)29-5/h12-13,17H,6-8,10-11,14H2,1-5H3
InChIKeyXGFDCACAZUZDOD-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177239138) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID177239138
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C(=O)OC(C)(C)C)C3)C1=O
InChIInChI=1S/C22H30N4O4/c1-6-24-10-7-11-25(20(24)27)18-12-15-14-26(21(28)30-22(2,3)4)17(8-9-23)16(15)13-19(18)29-5/h12-13,17H,6-8,10-11,14H2,1-5H3
InChIKeyXGFDCACAZUZDOD-UHFFFAOYSA-N
XLogP4.05
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 177239138) is tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate is CCN1CCCN(c2cc3c(cc2OC)C(CC#N)N(C(=O)OC(C)(C)C)C3)C1=O.
What is the InChIKey of tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is XGFDCACAZUZDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-6-24-10-7-11-25(20(24)27)18-12-15-14-26(21(28)30-22(2,3)4)17(8-9-23)16(15)13-19(18)29-5/h12-13,17H,6-8,10-11,14H2,1-5H3.
What are the key properties of tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(cyanomethyl)-5-(3-ethyl-2-oxo-1,3-diazinan-1-yl)-6-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177239138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).