3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane

C27H41ClN4O — CID 156754198

IUPAC3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane
SMILESCC.CC.Cc1cccc(-c2nc(CN=O)c(N3CCC4(CCCCC4)CC3)nc2C)c1Cl
InChIInChI=1S/C23H29ClN4O.2C2H6/c1-16-7-6-8-18(20(16)24)21-17(2)26-22(19(27-21)15-25-29)28-13-11-23(12-14-28)9-4-3-5-10-23;2*1-2/h6-8H,3-5,9-15H2,1-2H3;2*1-2H3
InChIKeyTXJXXZZCWMWNHV-UHFFFAOYSA-N
MW473.11 g/mol
LogP8.28
Rot. Bonds4

About 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane

3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane (PubChem CID 156754198) has the molecular formula C27H41ClN4O and a molecular weight of 473.11 g/mol. Its IUPAC name is 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane.

Molecular Properties

Compound Name3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane
PubChem CID156754198
Molecular FormulaC27H41ClN4O
Molecular Weight473.11 g/mol
Exact Mass472.30
IUPAC Name3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane
SMILESCC.CC.Cc1cccc(-c2nc(CN=O)c(N3CCC4(CCCCC4)CC3)nc2C)c1Cl
InChIInChI=1S/C23H29ClN4O.2C2H6/c1-16-7-6-8-18(20(16)24)21-17(2)26-22(19(27-21)15-25-29)28-13-11-23(12-14-28)9-4-3-5-10-23;2*1-2/h6-8H,3-5,9-15H2,1-2H3;2*1-2H3
InChIKeyTXJXXZZCWMWNHV-UHFFFAOYSA-N
XLogP8.28
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.11
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane?
The IUPAC name of 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane (CID 156754198) is 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane.
What is the SMILES notation for 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane?
The canonical SMILES for 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane is CC.CC.Cc1cccc(-c2nc(CN=O)c(N3CCC4(CCCCC4)CC3)nc2C)c1Cl.
What is the InChIKey of 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane?
The InChIKey is TXJXXZZCWMWNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O.2C2H6/c1-16-7-6-8-18(20(16)24)21-17(2)26-22(19(27-21)15-25-29)28-13-11-23(12-14-28)9-4-3-5-10-23;2*1-2/h6-8H,3-5,9-15H2,1-2H3;2*1-2H3.
What are the key properties of 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane?
3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane has a molecular weight of 473.11 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane;ethane is sourced from PubChem (CID 156754198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).