tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C20H25N3O5S — CID 126511219

IUPACtert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOc1cncc2cccc(S(=O)(=O)N3CC4CN(C(=O)OC(C)(C)C)C4C3)c12
InChIInChI=1S/C20H25N3O5S/c1-20(2,3)28-19(24)23-11-14-10-22(12-15(14)23)29(25,26)17-7-5-6-13-8-21-9-16(27-4)18(13)17/h5-9,14-15H,10-12H2,1-4H3
InChIKeyYXOXKDDXHNXMCR-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 126511219) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID126511219
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Nametert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOc1cncc2cccc(S(=O)(=O)N3CC4CN(C(=O)OC(C)(C)C)C4C3)c12
InChIInChI=1S/C20H25N3O5S/c1-20(2,3)28-19(24)23-11-14-10-22(12-15(14)23)29(25,26)17-7-5-6-13-8-21-9-16(27-4)18(13)17/h5-9,14-15H,10-12H2,1-4H3
InChIKeyYXOXKDDXHNXMCR-UHFFFAOYSA-N
XLogP2.48
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 126511219) is tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is COc1cncc2cccc(S(=O)(=O)N3CC4CN(C(=O)OC(C)(C)C)C4C3)c12.
What is the InChIKey of tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is YXOXKDDXHNXMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-20(2,3)28-19(24)23-11-14-10-22(12-15(14)23)29(25,26)17-7-5-6-13-8-21-9-16(27-4)18(13)17/h5-9,14-15H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 126511219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).