N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide

C26H40N2O2S — CID 58624027

IUPACN-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide
SMILESCN([C@H]1CC2(CCN(C[C@H]3CC[C@H]4CCC[C@@H](C4)C3)CC2)c2ccccc21)S(C)(=O)=O
InChIInChI=1S/C26H40N2O2S/c1-27(31(2,29)30)25-18-26(24-9-4-3-8-23(24)25)12-14-28(15-13-26)19-22-11-10-20-6-5-7-21(16-20)17-22/h3-4,8-9,20-22,25H,5-7,10-19H2,1-2H3/t20-,21+,22+,25+/m1/s1
InChIKeyLPTJOJHKHCUMMX-KXEAFHOWSA-N
MW444.69 g/mol
LogP4.96
Rot. Bonds4

About N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide

N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide (PubChem CID 58624027) has the molecular formula C26H40N2O2S and a molecular weight of 444.69 g/mol. Its IUPAC name is N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide
PubChem CID58624027
Molecular FormulaC26H40N2O2S
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC NameN-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide
SMILESCN([C@H]1CC2(CCN(C[C@H]3CC[C@H]4CCC[C@@H](C4)C3)CC2)c2ccccc21)S(C)(=O)=O
InChIInChI=1S/C26H40N2O2S/c1-27(31(2,29)30)25-18-26(24-9-4-3-8-23(24)25)12-14-28(15-13-26)19-22-11-10-20-6-5-7-21(16-20)17-22/h3-4,8-9,20-22,25H,5-7,10-19H2,1-2H3/t20-,21+,22+,25+/m1/s1
InChIKeyLPTJOJHKHCUMMX-KXEAFHOWSA-N
XLogP4.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide (CID 58624027) is N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide is CN([C@H]1CC2(CCN(C[C@H]3CC[C@H]4CCC[C@@H](C4)C3)CC2)c2ccccc21)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide?
The InChIKey is LPTJOJHKHCUMMX-KXEAFHOWSA-N. The full InChI is InChI=1S/C26H40N2O2S/c1-27(31(2,29)30)25-18-26(24-9-4-3-8-23(24)25)12-14-28(15-13-26)19-22-11-10-20-6-5-7-21(16-20)17-22/h3-4,8-9,20-22,25H,5-7,10-19H2,1-2H3/t20-,21+,22+,25+/m1/s1.
What are the key properties of N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide?
N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide has a molecular weight of 444.69 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-[[(1S,3S,6R)-3-bicyclo[4.3.1]decanyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58624027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).