ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate

C23H36N4O4S — CID 58089530

IUPACethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(S(=O)(=O)N(C)C)Cc2ccccc23)CC1
InChIInChI=1S/C23H36N4O4S/c1-4-31-22(28)26-13-9-20(10-14-26)25-15-11-23(12-16-25)18-27(32(29,30)24(2)3)17-19-7-5-6-8-21(19)23/h5-8,20H,4,9-18H2,1-3H3
InChIKeyOJSLPWYTUVCXLH-UHFFFAOYSA-N
MW464.63 g/mol
LogP2.26
Rot. Bonds4

About ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate

ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 58089530) has the molecular formula C23H36N4O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID58089530
Molecular FormulaC23H36N4O4S
Molecular Weight464.63 g/mol
Exact Mass464.25
IUPAC Nameethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(S(=O)(=O)N(C)C)Cc2ccccc23)CC1
InChIInChI=1S/C23H36N4O4S/c1-4-31-22(28)26-13-9-20(10-14-26)25-15-11-23(12-16-25)18-27(32(29,30)24(2)3)17-19-7-5-6-8-21(19)23/h5-8,20H,4,9-18H2,1-3H3
InChIKeyOJSLPWYTUVCXLH-UHFFFAOYSA-N
XLogP2.26
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 58089530) is ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(CC2)CN(S(=O)(=O)N(C)C)Cc2ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The InChIKey is OJSLPWYTUVCXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4S/c1-4-31-22(28)26-13-9-20(10-14-26)25-15-11-23(12-16-25)18-27(32(29,30)24(2)3)17-19-7-5-6-8-21(19)23/h5-8,20H,4,9-18H2,1-3H3.
What are the key properties of ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 464.63 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylsulfamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58089530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).