7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C24H26N6O3 — CID 58575129

IUPAC7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5OC)CC4)ccc3n12
InChIInChI=1S/C24H26N6O3/c1-3-6-21-26-27-22-23(31)25-17-15-16(9-10-18(17)30(21)22)24(32)29-13-11-28(12-14-29)19-7-4-5-8-20(19)33-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,25,31)
InChIKeyXOHIULVHMKDZBI-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.49
Rot. Bonds5

About 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 58575129) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID58575129
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5OC)CC4)ccc3n12
InChIInChI=1S/C24H26N6O3/c1-3-6-21-26-27-22-23(31)25-17-15-16(9-10-18(17)30(21)22)24(32)29-13-11-28(12-14-29)19-7-4-5-8-20(19)33-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,25,31)
InChIKeyXOHIULVHMKDZBI-UHFFFAOYSA-N
XLogP2.49
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 58575129) is 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is CCCc1nnc2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5OC)CC4)ccc3n12.
What is the InChIKey of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is XOHIULVHMKDZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-3-6-21-26-27-22-23(31)25-17-15-16(9-10-18(17)30(21)22)24(32)29-13-11-28(12-14-29)19-7-4-5-8-20(19)33-2/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,25,31).
What are the key properties of 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 446.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-propyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 58575129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).