N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C23H34N2O2S — CID 42500348

IUPACN-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(C/C=C/C(C)C)CC2
InChIInChI=1S/C23H34N2O2S/c1-17(2)8-7-13-25-14-11-23(12-15-25)19-10-6-5-9-18(19)21(22(23)27-3)24-20(26)16-28-4/h5-10,17,21-22H,11-16H2,1-4H3,(H,24,26)/b8-7+/t21-,22+/m1/s1
InChIKeyALOLQDFBPHRTNE-SCDNRKHISA-N
MW402.60 g/mol
LogP3.78
Rot. Bonds7

About N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 42500348) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
PubChem CID42500348
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC NameN-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(C/C=C/C(C)C)CC2
InChIInChI=1S/C23H34N2O2S/c1-17(2)8-7-13-25-14-11-23(12-15-25)19-10-6-5-9-18(19)21(22(23)27-3)24-20(26)16-28-4/h5-10,17,21-22H,11-16H2,1-4H3,(H,24,26)/b8-7+/t21-,22+/m1/s1
InChIKeyALOLQDFBPHRTNE-SCDNRKHISA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 53.78
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)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 42500348) is N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(C/C=C/C(C)C)CC2.
What is the InChIKey of N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The InChIKey is ALOLQDFBPHRTNE-SCDNRKHISA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-17(2)8-7-13-25-14-11-23(12-15-25)19-10-6-5-9-18(19)21(22(23)27-3)24-20(26)16-28-4/h5-10,17,21-22H,11-16H2,1-4H3,(H,24,26)/b8-7+/t21-,22+/m1/s1.
What are the key properties of N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 402.60 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methoxy-1'-[(E)-4-methylpent-2-enyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 42500348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).