tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C31H36N2O5S — CID 71081449

IUPACtert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccncc5)cc4)ccc3O2)CC1
InChIInChI=1S/C31H36N2O5S/c1-30(2,3)38-29(34)33-18-14-31(15-19-33)13-10-27-20-26(8-9-28(27)37-31)25-6-4-23(5-7-25)21-39(35,36)22-24-11-16-32-17-12-24/h4-9,11-12,16-17,20H,10,13-15,18-19,21-22H2,1-3H3
InChIKeyJEJWNMCHSWRVDN-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081449) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71081449
Molecular FormulaC31H36N2O5S
Molecular Weight548.71 g/mol
Exact Mass548.23
IUPAC Nametert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccncc5)cc4)ccc3O2)CC1
InChIInChI=1S/C31H36N2O5S/c1-30(2,3)38-29(34)33-18-14-31(15-19-33)13-10-27-20-26(8-9-28(27)37-31)25-6-4-23(5-7-25)21-39(35,36)22-24-11-16-32-17-12-24/h4-9,11-12,16-17,20H,10,13-15,18-19,21-22H2,1-3H3
InChIKeyJEJWNMCHSWRVDN-UHFFFAOYSA-N
XLogP5.96
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081449) is tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccncc5)cc4)ccc3O2)CC1.
What is the InChIKey of tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is JEJWNMCHSWRVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-30(2,3)38-29(34)33-18-14-31(15-19-33)13-10-27-20-26(8-9-28(27)37-31)25-6-4-23(5-7-25)21-39(35,36)22-24-11-16-32-17-12-24/h4-9,11-12,16-17,20H,10,13-15,18-19,21-22H2,1-3H3.
What are the key properties of tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(pyridin-4-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).