5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine

C22H30BrN3O — CID 18386657

IUPAC5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine
SMILESCCC(CC)N1CCN(C)c2c1cc(C)nc2Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C22H30BrN3O/c1-7-18(8-2)26-10-9-25(6)20-19(26)13-16(5)24-22(20)27-21-14(3)11-17(23)12-15(21)4/h11-13,18H,7-10H2,1-6H3
InChIKeyIDJSDIGZIYCAOC-UHFFFAOYSA-N
MW432.41 g/mol
LogP6.01
Rot. Bonds5

About 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine

5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine (PubChem CID 18386657) has the molecular formula C22H30BrN3O and a molecular weight of 432.41 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine
PubChem CID18386657
Molecular FormulaC22H30BrN3O
Molecular Weight432.41 g/mol
Exact Mass431.16
IUPAC Name5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine
SMILESCCC(CC)N1CCN(C)c2c1cc(C)nc2Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C22H30BrN3O/c1-7-18(8-2)26-10-9-25(6)20-19(26)13-16(5)24-22(20)27-21-14(3)11-17(23)12-15(21)4/h11-13,18H,7-10H2,1-6H3
InChIKeyIDJSDIGZIYCAOC-UHFFFAOYSA-N
XLogP6.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,4-dihydropyrido[4,3-d][1,3]oxazine
CID 18386615
7-methyl-1-pentan-3-yl-5-(2,4,6-trimethylphenoxy)-3,4-dihydropyrido[4,3-d]pyrimidin-2-one
CID 18386643
3,6-dimethyl-1-pentan-3-yl-4-(2,4,6-trimethylphenoxy)-3H-pyrrolo[3,2-c]pyridin-2-one
CID 22253373
4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-yl-3H-pyrrolo[3,2-c]pyridin-2-one
CID 152744435
4-(2,6-dimethyl-4-propylphenoxy)-3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-c]pyridine
CID 22253378
4-(3-deuteriopentan-3-yl)-3,6-dimethyl-2-(2,4,6-trimethylphenoxy)pyridine
CID 56980443
4-(4-bromo-2,6-dimethylphenyl)-6-methyl-8-pentan-3-yloxy-2,3-dihydro-1H-pyrido[2,3-b]pyrazine
CID 10136780
6-bromo-1-[1-(1-methoxybutan-2-yl)-6-methyltriazolo[4,5-c]pyridin-4-yl]-8-methyl-3,4-dihydro-2H-quinoline
CID 70104506
6-methyl-4-pentan-3-yl-8-(2,4,6-trimethylphenoxy)-1,7-naphthyridine
CID 18386670
2-(4-bromo-2-formyl-6-methylphenoxy)-N-butan-2-ylacetamide
CID 112620746
6-bromo-1,4-dimethylindole
CID 122697922
5-chloro-1-(1-methoxybutan-2-yl)-7-methyl-2,3-dihydro-1,6-naphthyridin-4-one
CID 11346600

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine?
The IUPAC name of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine (CID 18386657) is 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine.
What is the SMILES notation for 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine?
The canonical SMILES for 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine is CCC(CC)N1CCN(C)c2c1cc(C)nc2Oc1c(C)cc(Br)cc1C.
What is the InChIKey of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine?
The InChIKey is IDJSDIGZIYCAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O/c1-7-18(8-2)26-10-9-25(6)20-19(26)13-16(5)24-22(20)27-21-14(3)11-17(23)12-15(21)4/h11-13,18H,7-10H2,1-6H3.
What are the key properties of 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine?
5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine has a molecular weight of 432.41 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dimethylphenoxy)-4,7-dimethyl-1-pentan-3-yl-2,3-dihydropyrido[3,4-b]pyrazine is sourced from PubChem (CID 18386657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).