N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C26H34N2O4S — CID 42372870

IUPACN-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCOc1ccc(OC)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1
InChIInChI=1S/C26H34N2O4S/c1-30-19-9-10-22(31-2)18(15-19)16-28-13-11-26(12-14-28)21-8-6-5-7-20(21)24(25(26)32-3)27-23(29)17-33-4/h5-10,15,24-25H,11-14,16-17H2,1-4H3,(H,27,29)/t24-,25+/m1/s1
InChIKeyYKNYSSIFIWLFIL-RPBOFIJWSA-N
MW470.64 g/mol
LogP3.79
Rot. Bonds8

About N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 42372870) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
PubChem CID42372870
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC NameN-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCOc1ccc(OC)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1
InChIInChI=1S/C26H34N2O4S/c1-30-19-9-10-22(31-2)18(15-19)16-28-13-11-26(12-14-28)21-8-6-5-7-20(21)24(25(26)32-3)27-23(29)17-33-4/h5-10,15,24-25H,11-14,16-17H2,1-4H3,(H,27,29)/t24-,25+/m1/s1
InChIKeyYKNYSSIFIWLFIL-RPBOFIJWSA-N
XLogP3.79
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R)-1'-[(3,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 26281951
N-[(1R,2R)-2-methoxy-1'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 26344005
N-[(1R,2R)-2-methoxy-1'-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 42380929
N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 42276520
N-[(1S,2S)-1'-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 133111885
N-[(1R,2R)-2-methoxy-1'-(2-phenylethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 118756510
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
N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
CID 133131132
N-[(1S,2S)-1'-[(2,5-difluorophenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
CID 133134966
N-[(1R,2R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-2-carboxamide
CID 42275878
N-[(1R,2R)-2-methoxy-1'-[(2-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
CID 42501496
N-[(1S,2S)-2-methoxy-1'-(thiophen-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-phenylacetamide
CID 133109718

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 42372870) is N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is COc1ccc(OC)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1.
What is the InChIKey of N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The InChIKey is YKNYSSIFIWLFIL-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-30-19-9-10-22(31-2)18(15-19)16-28-13-11-26(12-14-28)21-8-6-5-7-20(21)24(25(26)32-3)27-23(29)17-33-4/h5-10,15,24-25H,11-14,16-17H2,1-4H3,(H,27,29)/t24-,25+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 470.64 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 42372870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).