ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate

C28H36FN3O4S — CID 58089826

IUPACethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc23)CC1
InChIInChI=1S/C28H36FN3O4S/c1-2-36-27(33)31-15-11-22(12-16-31)19-30-17-13-28(14-18-30)21-32(20-23-5-3-4-6-26(23)28)37(34,35)25-9-7-24(29)8-10-25/h3-10,22H,2,11-21H2,1H3
InChIKeyCRXUOOQGEZFQHW-UHFFFAOYSA-N
MW529.68 g/mol
LogP4.23
Rot. Bonds5

About ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate (PubChem CID 58089826) has the molecular formula C28H36FN3O4S and a molecular weight of 529.68 g/mol. Its IUPAC name is ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
PubChem CID58089826
Molecular FormulaC28H36FN3O4S
Molecular Weight529.68 g/mol
Exact Mass529.24
IUPAC Nameethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc23)CC1
InChIInChI=1S/C28H36FN3O4S/c1-2-36-27(33)31-15-11-22(12-16-31)19-30-17-13-28(14-18-30)21-32(20-23-5-3-4-6-26(23)28)37(34,35)25-9-7-24(29)8-10-25/h3-10,22H,2,11-21H2,1H3
InChIKeyCRXUOOQGEZFQHW-UHFFFAOYSA-N
XLogP4.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate (CID 58089826) is ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCC3(CC2)CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc23)CC1.
What is the InChIKey of ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
The InChIKey is CRXUOOQGEZFQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4S/c1-2-36-27(33)31-15-11-22(12-16-31)19-30-17-13-28(14-18-30)21-32(20-23-5-3-4-6-26(23)28)37(34,35)25-9-7-24(29)8-10-25/h3-10,22H,2,11-21H2,1H3.
What are the key properties of ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58089826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).