N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C27H30FN3O2S — CID 42452316

IUPACN-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc3cccc(F)c3n1)CC2
InChIInChI=1S/C27H30FN3O2S/c1-33-26-25(30-23(32)17-34-2)20-7-3-4-8-21(20)27(26)12-14-31(15-13-27)16-19-11-10-18-6-5-9-22(28)24(18)29-19/h3-11,25-26H,12-17H2,1-2H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyJXDFPGYTGXDZPY-FTJBHMTQSA-N
MW479.62 g/mol
LogP4.46
Rot. Bonds6

About N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 42452316) has the molecular formula C27H30FN3O2S and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
PubChem CID42452316
Molecular FormulaC27H30FN3O2S
Molecular Weight479.62 g/mol
Exact Mass479.20
IUPAC NameN-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc3cccc(F)c3n1)CC2
InChIInChI=1S/C27H30FN3O2S/c1-33-26-25(30-23(32)17-34-2)20-7-3-4-8-21(20)27(26)12-14-31(15-13-27)16-19-11-10-18-6-5-9-22(28)24(18)29-19/h3-11,25-26H,12-17H2,1-2H3,(H,30,32)/t25-,26+/m1/s1
InChIKeyJXDFPGYTGXDZPY-FTJBHMTQSA-N
XLogP4.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 42452316) is N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc3cccc(F)c3n1)CC2.
What is the InChIKey of N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The InChIKey is JXDFPGYTGXDZPY-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H30FN3O2S/c1-33-26-25(30-23(32)17-34-2)20-7-3-4-8-21(20)27(26)12-14-31(15-13-27)16-19-11-10-18-6-5-9-22(28)24(18)29-19/h3-11,25-26H,12-17H2,1-2H3,(H,30,32)/t25-,26+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 479.62 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-[(8-fluoroquinolin-2-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 42452316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).