ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C20H25N3O4S — CID 22121928

IUPACethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCCOC(=O)N1CC2CCC1CN(S(=O)(=O)c1cccc3cncc(C)c13)C2
InChIInChI=1S/C20H25N3O4S/c1-3-27-20(24)23-12-15-7-8-17(23)13-22(11-15)28(25,26)18-6-4-5-16-10-21-9-14(2)19(16)18/h4-6,9-10,15,17H,3,7-8,11-13H2,1-2H3
InChIKeyMJCPASDUYRTTDC-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.78
Rot. Bonds3

About ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 22121928) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID22121928
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCCOC(=O)N1CC2CCC1CN(S(=O)(=O)c1cccc3cncc(C)c13)C2
InChIInChI=1S/C20H25N3O4S/c1-3-27-20(24)23-12-15-7-8-17(23)13-22(11-15)28(25,26)18-6-4-5-16-10-21-9-14(2)19(16)18/h4-6,9-10,15,17H,3,7-8,11-13H2,1-2H3
InChIKeyMJCPASDUYRTTDC-UHFFFAOYSA-N
XLogP2.78
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 22121928) is ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is CCOC(=O)N1CC2CCC1CN(S(=O)(=O)c1cccc3cncc(C)c13)C2.
What is the InChIKey of ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is MJCPASDUYRTTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-27-20(24)23-12-15-7-8-17(23)13-22(11-15)28(25,26)18-6-4-5-16-10-21-9-14(2)19(16)18/h4-6,9-10,15,17H,3,7-8,11-13H2,1-2H3.
What are the key properties of ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 22121928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).