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

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

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Related Compounds

benzyl 6-(4-methylisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carboxylate
CID 126511209
5-(3,5-dimethylpiperazin-1-yl)sulfonyl-4-methylisoquinoline;dihydrochloride
CID 22121959
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337
N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-morpholin-4-ylacetamide
CID 71030947
4-methyl-5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
CID 22121915
2-amino-1-[(3S)-3-methyl-4-(4-(113C)methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 71609540
4-methyl-5-[(3-methyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22121952
2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 155519769
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
CID 67243692

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).