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

C21H28N4O4 — CID 177238915

IUPACtert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1N1CCCN(C)C1=O)CN(C(=O)OC(C)(C)C)C2CC#N
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)25-13-14-11-17(24-10-6-9-23(4)19(24)26)18(28-5)12-15(14)16(25)7-8-22/h11-12,16H,6-7,9-10,13H2,1-5H3
InChIKeyXGZUIBYTBFUNNF-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.66
Rot. Bonds3

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

tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 177238915) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID177238915
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate
SMILESCOc1cc2c(cc1N1CCCN(C)C1=O)CN(C(=O)OC(C)(C)C)C2CC#N
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)25-13-14-11-17(24-10-6-9-23(4)19(24)26)18(28-5)12-15(14)16(25)7-8-22/h11-12,16H,6-7,9-10,13H2,1-5H3
InChIKeyXGZUIBYTBFUNNF-UHFFFAOYSA-N
XLogP3.66
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate (CID 177238915) is tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate is COc1cc2c(cc1N1CCCN(C)C1=O)CN(C(=O)OC(C)(C)C)C2CC#N.
What is the InChIKey of tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is XGZUIBYTBFUNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)25-13-14-11-17(24-10-6-9-23(4)19(24)26)18(28-5)12-15(14)16(25)7-8-22/h11-12,16H,6-7,9-10,13H2,1-5H3.
What are the key properties of tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(cyanomethyl)-6-methoxy-5-(3-methyl-2-oxo-1,3-diazinan-1-yl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 177238915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).