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

C26H24Cl2N4 — CID 155401132

IUPAC1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2cccc(C#N)c2C3)c(C)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H24Cl2N4/c1-16-24(20-7-4-8-22(27)23(20)28)30-17(2)25(31-16)32-11-9-26(10-12-32)13-18-5-3-6-19(15-29)21(18)14-26/h3-8H,9-14H2,1-2H3
InChIKeyAYKJJJLTJXGYNB-UHFFFAOYSA-N
MW463.41 g/mol
LogP6.32
Rot. Bonds2

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

1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile (PubChem CID 155401132) has the molecular formula C26H24Cl2N4 and a molecular weight of 463.41 g/mol. Its IUPAC name is 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile.

Molecular Properties

Compound Name1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile
PubChem CID155401132
Molecular FormulaC26H24Cl2N4
Molecular Weight463.41 g/mol
Exact Mass462.14
IUPAC Name1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile
SMILESCc1nc(N2CCC3(CC2)Cc2cccc(C#N)c2C3)c(C)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C26H24Cl2N4/c1-16-24(20-7-4-8-22(27)23(20)28)30-17(2)25(31-16)32-11-9-26(10-12-32)13-18-5-3-6-19(15-29)21(18)14-26/h3-8H,9-14H2,1-2H3
InChIKeyAYKJJJLTJXGYNB-UHFFFAOYSA-N
XLogP6.32
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
The IUPAC name of 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile (CID 155401132) is 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile.
What is the SMILES notation for 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
The canonical SMILES for 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile is Cc1nc(N2CCC3(CC2)Cc2cccc(C#N)c2C3)c(C)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
The InChIKey is AYKJJJLTJXGYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4/c1-16-24(20-7-4-8-22(27)23(20)28)30-17(2)25(31-16)32-11-9-26(10-12-32)13-18-5-3-6-19(15-29)21(18)14-26/h3-8H,9-14H2,1-2H3.
What are the key properties of 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile has a molecular weight of 463.41 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-(2,3-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile is sourced from PubChem (CID 155401132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).