1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

C26H28N6O — CID 46900459

IUPAC1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1
InChIInChI=1S/C26H28N6O/c1-18-9-10-21-22(27-18)6-4-7-23(21)31-15-13-30(14-16-31)12-11-20-5-3-8-24-26(20)33-17-25-29-28-19(2)32(24)25/h3-10H,11-17H2,1-2H3
InChIKeyLMIGPJJYYRXPJA-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.69
Rot. Bonds4

About 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (PubChem CID 46900459) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.

Molecular Properties

Compound Name1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
PubChem CID46900459
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1
InChIInChI=1S/C26H28N6O/c1-18-9-10-21-22(27-18)6-4-7-23(21)31-15-13-30(14-16-31)12-11-20-5-3-8-24-26(20)33-17-25-29-28-19(2)32(24)25/h3-10H,11-17H2,1-2H3
InChIKeyLMIGPJJYYRXPJA-UHFFFAOYSA-N
XLogP3.69
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The IUPAC name of 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (CID 46900459) is 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.
What is the SMILES notation for 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The canonical SMILES for 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1.
What is the InChIKey of 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The InChIKey is LMIGPJJYYRXPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18-9-10-21-22(27-18)6-4-7-23(21)31-15-13-30(14-16-31)12-11-20-5-3-8-24-26(20)33-17-25-29-28-19(2)32(24)25/h3-10H,11-17H2,1-2H3.
What are the key properties of 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine has a molecular weight of 440.55 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is sourced from PubChem (CID 46900459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).