6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile

C25H22Cl2N4 — CID 155401135

IUPAC6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2C3)c(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H22Cl2N4/c1-16-23(19-7-4-8-20(26)22(19)27)30-21(15-28)24(29-16)31-11-9-25(10-12-31)13-17-5-2-3-6-18(17)14-25/h2-8H,9-14H2,1H3
InChIKeyTZXCCDDTGLCJFM-UHFFFAOYSA-N
MW449.39 g/mol
LogP6.02
Rot. Bonds2

About 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile

6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile (PubChem CID 155401135) has the molecular formula C25H22Cl2N4 and a molecular weight of 449.39 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile
PubChem CID155401135
Molecular FormulaC25H22Cl2N4
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2ccccc2C3)c(C#N)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C25H22Cl2N4/c1-16-23(19-7-4-8-20(26)22(19)27)30-21(15-28)24(29-16)31-11-9-25(10-12-31)13-17-5-2-3-6-18(17)14-25/h2-8H,9-14H2,1H3
InChIKeyTZXCCDDTGLCJFM-UHFFFAOYSA-N
XLogP6.02
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile?
The IUPAC name of 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile (CID 155401135) is 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile?
The canonical SMILES for 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile is Cc1nc(N2CCC3(CC2)Cc2ccccc2C3)c(C#N)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile?
The InChIKey is TZXCCDDTGLCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4/c1-16-23(19-7-4-8-20(26)22(19)27)30-21(15-28)24(29-16)31-11-9-25(10-12-31)13-17-5-2-3-6-18(17)14-25/h2-8H,9-14H2,1H3.
What are the key properties of 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile?
6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile has a molecular weight of 449.39 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carbonitrile is sourced from PubChem (CID 155401135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).