[6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol

C26H28ClN3O — CID 166989298

IUPAC[6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
SMILESCc1cccc(-c2nc(CO)c(N3CCC4(CC3)Cc3ccccc3C4)nc2C)c1Cl
InChIInChI=1S/C26H28ClN3O/c1-17-6-5-9-21(23(17)27)24-18(2)28-25(22(16-31)29-24)30-12-10-26(11-13-30)14-19-7-3-4-8-20(19)15-26/h3-9,31H,10-16H2,1-2H3
InChIKeyLPTHDUOEMRZWDM-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.29
Rot. Bonds3

About [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol

[6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol (PubChem CID 166989298) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
PubChem CID166989298
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC Name[6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
SMILESCc1cccc(-c2nc(CO)c(N3CCC4(CC3)Cc3ccccc3C4)nc2C)c1Cl
InChIInChI=1S/C26H28ClN3O/c1-17-6-5-9-21(23(17)27)24-18(2)28-25(22(16-31)29-24)30-12-10-26(11-13-30)14-19-7-3-4-8-20(19)15-26/h3-9,31H,10-16H2,1-2H3
InChIKeyLPTHDUOEMRZWDM-UHFFFAOYSA-N
XLogP5.29
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
The IUPAC name of [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol (CID 166989298) is [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol.
What is the SMILES notation for [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
The canonical SMILES for [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol is Cc1cccc(-c2nc(CO)c(N3CCC4(CC3)Cc3ccccc3C4)nc2C)c1Cl.
What is the InChIKey of [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
The InChIKey is LPTHDUOEMRZWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O/c1-17-6-5-9-21(23(17)27)24-18(2)28-25(22(16-31)29-24)30-12-10-26(11-13-30)14-19-7-3-4-8-20(19)15-26/h3-9,31H,10-16H2,1-2H3.
What are the key properties of [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol?
[6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol has a molecular weight of 433.98 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-3-methylphenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol is sourced from PubChem (CID 166989298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).