N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

C22H29N5O3 — CID 75286879

IUPACN-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCCCC1=NNC2C(=O)N(CC(=O)Nc3cccc(C(C)=O)c3)C3CCCCC3N12
InChIInChI=1S/C22H29N5O3/c1-3-7-19-24-25-21-22(30)26(17-10-4-5-11-18(17)27(19)21)13-20(29)23-16-9-6-8-15(12-16)14(2)28/h6,8-9,12,17-18,21,25H,3-5,7,10-11,13H2,1-2H3,(H,23,29)
InChIKeyBYJNQNPXHLRPGH-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.33
Rot. Bonds6

About N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide

N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (PubChem CID 75286879) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
PubChem CID75286879
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC NameN-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
SMILESCCCC1=NNC2C(=O)N(CC(=O)Nc3cccc(C(C)=O)c3)C3CCCCC3N12
InChIInChI=1S/C22H29N5O3/c1-3-7-19-24-25-21-22(30)26(17-10-4-5-11-18(17)27(19)21)13-20(29)23-16-9-6-8-15(12-16)14(2)28/h6,8-9,12,17-18,21,25H,3-5,7,10-11,13H2,1-2H3,(H,23,29)
InChIKeyBYJNQNPXHLRPGH-UHFFFAOYSA-N
XLogP2.33
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 75286897
N-(3-bromophenyl)-2-(4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide
CID 167998811
N-(3,5-dimethylphenyl)-2-[1-(4-methylphenyl)-4-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]acetamide
CID 75974404
N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9209614
N-(3-acetylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410437
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630
N'-(3-acetylphenyl)-N-cyclopentylpropanediamide
CID 108942255
N-(3-acetylphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9095755
N-(3-acetylphenyl)propanamide
CID 903063
N-(3-acetylphenyl)-2-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 52518463
N-(3-acetylphenyl)-2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703428
N-(3-acetylphenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703426

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide (CID 75286879) is N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is CCCC1=NNC2C(=O)N(CC(=O)Nc3cccc(C(C)=O)c3)C3CCCCC3N12.
What is the InChIKey of N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
The InChIKey is BYJNQNPXHLRPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-7-19-24-25-21-22(30)26(17-10-4-5-11-18(17)27(19)21)13-20(29)23-16-9-6-8-15(12-16)14(2)28/h6,8-9,12,17-18,21,25H,3-5,7,10-11,13H2,1-2H3,(H,23,29).
What are the key properties of N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide?
N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide has a molecular weight of 411.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(4-oxo-1-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)acetamide is sourced from PubChem (CID 75286879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).