[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol

C22H27Cl2N3O — CID 134182825

IUPAC[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol
SMILESCc1ccc(-c2nc(CO)c(N3CCC4(CCCC4)CC3)nc2C)c(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N3O/c1-14-5-6-16(19(24)18(14)23)20-15(2)25-21(17(13-28)26-20)27-11-9-22(10-12-27)7-3-4-8-22/h5-6,28H,3-4,7-13H2,1-2H3
InChIKeyYFRBLMKZIIOYLQ-UHFFFAOYSA-N
MW420.38 g/mol
LogP5.72
Rot. Bonds3

About [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol

[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol (PubChem CID 134182825) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol
PubChem CID134182825
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol
SMILESCc1ccc(-c2nc(CO)c(N3CCC4(CCCC4)CC3)nc2C)c(Cl)c1Cl
InChIInChI=1S/C22H27Cl2N3O/c1-14-5-6-16(19(24)18(14)23)20-15(2)25-21(17(13-28)26-20)27-11-9-22(10-12-27)7-3-4-8-22/h5-6,28H,3-4,7-13H2,1-2H3
InChIKeyYFRBLMKZIIOYLQ-UHFFFAOYSA-N
XLogP5.72
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol?
The IUPAC name of [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol (CID 134182825) is [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol is Cc1ccc(-c2nc(CO)c(N3CCC4(CCCC4)CC3)nc2C)c(Cl)c1Cl.
What is the InChIKey of [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol?
The InChIKey is YFRBLMKZIIOYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O/c1-14-5-6-16(19(24)18(14)23)20-15(2)25-21(17(13-28)26-20)27-11-9-22(10-12-27)7-3-4-8-22/h5-6,28H,3-4,7-13H2,1-2H3.
What are the key properties of [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol?
[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol has a molecular weight of 420.38 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichloro-4-methylphenyl)-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 134182825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).