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

C23H29ClN4O — CID 156754199

IUPAC3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane
SMILESCc1cccc(-c2nc(CN=O)c(N3CCC4(CCCCC4)CC3)nc2C)c1Cl
InChIInChI=1S/C23H29ClN4O/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/h6-8H,3-5,9-15H2,1-2H3
InChIKeyFIAGVYJFYNOETD-UHFFFAOYSA-N
MW412.97 g/mol
LogP6.23
Rot. Bonds4

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

3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane (PubChem CID 156754199) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane
PubChem CID156754199
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane
SMILESCc1cccc(-c2nc(CN=O)c(N3CCC4(CCCCC4)CC3)nc2C)c1Cl
InChIInChI=1S/C23H29ClN4O/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/h6-8H,3-5,9-15H2,1-2H3
InChIKeyFIAGVYJFYNOETD-UHFFFAOYSA-N
XLogP6.23
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 56.23
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?
The IUPAC name of 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane (CID 156754199) is 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane is 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?
The InChIKey is FIAGVYJFYNOETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/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/h6-8H,3-5,9-15H2,1-2H3.
What are the key properties of 3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane?
3-[5-(2-chloro-3-methylphenyl)-6-methyl-3-(nitrosomethyl)pyrazin-2-yl]-3-azaspiro[5.5]undecane has a molecular weight of 412.97 g/mol, XLogP of 6.23, 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 is sourced from PubChem (CID 156754199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).