N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C27H38N2O2S — CID 118796093

IUPACN-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2
InChIInChI=1S/C27H38N2O2S/c1-26(2)19-10-9-18(22(26)15-19)16-29-13-11-27(12-14-29)21-8-6-5-7-20(21)24(25(27)31-3)28-23(30)17-32-4/h5-9,19,22,24-25H,10-17H2,1-4H3,(H,28,30)/t19-,22-,24+,25-/m0/s1
InChIKeyPTNFMUGNZOZIPK-UGZNWAIPSA-N
MW454.68 g/mol
LogP4.56
Rot. Bonds6

About N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 118796093) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
PubChem CID118796093
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC NameN-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2
InChIInChI=1S/C27H38N2O2S/c1-26(2)19-10-9-18(22(26)15-19)16-29-13-11-27(12-14-29)21-8-6-5-7-20(21)24(25(27)31-3)28-23(30)17-32-4/h5-9,19,22,24-25H,10-17H2,1-4H3,(H,28,30)/t19-,22-,24+,25-/m0/s1
InChIKeyPTNFMUGNZOZIPK-UGZNWAIPSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 118796093) is N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2.
What is the InChIKey of N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The InChIKey is PTNFMUGNZOZIPK-UGZNWAIPSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-26(2)19-10-9-18(22(26)15-19)16-29-13-11-27(12-14-29)21-8-6-5-7-20(21)24(25(27)31-3)28-23(30)17-32-4/h5-9,19,22,24-25H,10-17H2,1-4H3,(H,28,30)/t19-,22-,24+,25-/m0/s1.
What are the key properties of N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 454.68 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 118796093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).