2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

C24H33NO3S — CID 19908301

IUPAC2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(O)CC2CCC1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C24H33NO3S/c1-21(2)19-9-11-24(21,22(3,26)16-19)17-29(27,28)25-14-12-23(13-15-25)10-8-18-6-4-5-7-20(18)23/h4-8,10,19,26H,9,11-17H2,1-3H3
InChIKeyNXFQFMQHRMNENU-UHFFFAOYSA-N
MW415.60 g/mol
LogP3.95
Rot. Bonds3

About 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol

2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 19908301) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID19908301
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
SMILESCC1(O)CC2CCC1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIInChI=1S/C24H33NO3S/c1-21(2)19-9-11-24(21,22(3,26)16-19)17-29(27,28)25-14-12-23(13-15-25)10-8-18-6-4-5-7-20(18)23/h4-8,10,19,26H,9,11-17H2,1-3H3
InChIKeyNXFQFMQHRMNENU-UHFFFAOYSA-N
XLogP3.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol (CID 19908301) is 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is CC1(O)CC2CCC1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C.
What is the InChIKey of 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is NXFQFMQHRMNENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-21(2)19-9-11-24(21,22(3,26)16-19)17-29(27,28)25-14-12-23(13-15-25)10-8-18-6-4-5-7-20(18)23/h4-8,10,19,26H,9,11-17H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol?
2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 415.60 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 19908301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).