1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one

C28H40N2O3S — CID 10345259

IUPAC1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C28H40N2O3S/c1-20-8-9-25(31)30(20)24-18-22-11-13-28(24,26(22,2)3)19-34(32,33)29-16-14-27(15-17-29)12-10-21-6-4-5-7-23(21)27/h4-7,20,22,24H,8-19H2,1-3H3/t20?,22-,24+,28-/m1/s1
InChIKeyFYOWCEWBSIGRDW-FWZMRBANSA-N
MW484.71 g/mol
LogP4.50
Rot. Bonds4

About 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one

1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one (PubChem CID 10345259) has the molecular formula C28H40N2O3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one
PubChem CID10345259
Molecular FormulaC28H40N2O3S
Molecular Weight484.71 g/mol
Exact Mass484.28
IUPAC Name1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C28H40N2O3S/c1-20-8-9-25(31)30(20)24-18-22-11-13-28(24,26(22,2)3)19-34(32,33)29-16-14-27(15-17-29)12-10-21-6-4-5-7-23(21)27/h4-7,20,22,24H,8-19H2,1-3H3/t20?,22-,24+,28-/m1/s1
InChIKeyFYOWCEWBSIGRDW-FWZMRBANSA-N
XLogP4.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one (CID 10345259) is 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C.
What is the InChIKey of 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one?
The InChIKey is FYOWCEWBSIGRDW-FWZMRBANSA-N. The full InChI is InChI=1S/C28H40N2O3S/c1-20-8-9-25(31)30(20)24-18-22-11-13-28(24,26(22,2)3)19-34(32,33)29-16-14-27(15-17-29)12-10-21-6-4-5-7-23(21)27/h4-7,20,22,24H,8-19H2,1-3H3/t20?,22-,24+,28-/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one?
1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one has a molecular weight of 484.71 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 10345259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).