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

C27H34FN3O4S — CID 58089607

IUPACethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc23)CC1
InChIInChI=1S/C27H34FN3O4S/c1-2-35-26(32)30-15-11-23(12-16-30)29-17-13-27(14-18-29)20-31(19-21-5-3-4-6-25(21)27)36(33,34)24-9-7-22(28)8-10-24/h3-10,23H,2,11-20H2,1H3
InChIKeyKDIKXQIMSVOFFZ-UHFFFAOYSA-N
MW515.65 g/mol
LogP3.98
Rot. Bonds4

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

ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate (PubChem CID 58089607) has the molecular formula C27H34FN3O4S and a molecular weight of 515.65 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
PubChem CID58089607
Molecular FormulaC27H34FN3O4S
Molecular Weight515.65 g/mol
Exact Mass515.23
IUPAC Nameethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC3(CC2)CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc23)CC1
InChIInChI=1S/C27H34FN3O4S/c1-2-35-26(32)30-15-11-23(12-16-30)29-17-13-27(14-18-29)20-31(19-21-5-3-4-6-25(21)27)36(33,34)24-9-7-22(28)8-10-24/h3-10,23H,2,11-20H2,1H3
InChIKeyKDIKXQIMSVOFFZ-UHFFFAOYSA-N
XLogP3.98
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]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]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate (CID 58089607) is ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC3(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]piperidine-1-carboxylate?
The InChIKey is KDIKXQIMSVOFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O4S/c1-2-35-26(32)30-15-11-23(12-16-30)29-17-13-27(14-18-29)20-31(19-21-5-3-4-6-25(21)27)36(33,34)24-9-7-22(28)8-10-24/h3-10,23H,2,11-20H2,1H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate?
ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 3.98, 4 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]piperidine-1-carboxylate is sourced from PubChem (CID 58089607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).