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

C26H31N5O2 — CID 75974404

IUPACN-(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
SMILESCc1ccc(C2=NNC3C(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C4CCCCC4N23)cc1
InChIInChI=1S/C26H31N5O2/c1-16-8-10-19(11-9-16)24-28-29-25-26(33)30(21-6-4-5-7-22(21)31(24)25)15-23(32)27-20-13-17(2)12-18(3)14-20/h8-14,21-22,25,29H,4-7,15H2,1-3H3,(H,27,32)
InChIKeyKKAQOUMNFZXCHL-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.30
Rot. Bonds4

About 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

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 (PubChem CID 75974404) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID75974404
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-(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
SMILESCc1ccc(C2=NNC3C(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C4CCCCC4N23)cc1
InChIInChI=1S/C26H31N5O2/c1-16-8-10-19(11-9-16)24-28-29-25-26(33)30(21-6-4-5-7-22(21)31(24)25)15-23(32)27-20-13-17(2)12-18(3)14-20/h8-14,21-22,25,29H,4-7,15H2,1-3H3,(H,27,32)
InChIKeyKKAQOUMNFZXCHL-UHFFFAOYSA-N
XLogP3.30
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-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
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
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
N-cyclopentyl-1-[2-(3,5-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909326
N-(3,5-dimethylphenyl)-2-(1-methyl-3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703522
2-[(4R)-4-(5-bromo-2-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 95787542
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465206
N-(3,5-dimethylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703524
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]-6-(4-methylphenyl)-3-oxopyridazin-4-yl]propanamide
CID 50813022
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
2-[4-(cyclopentylamino)-2-oxoquinazolin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 50834654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2=NNC3C(=O)N(CC(=O)Nc4cc(C)cc(C)c4)C4CCCCC4N23)cc1.
What is the InChIKey of 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?
The InChIKey is KKAQOUMNFZXCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-16-8-10-19(11-9-16)24-28-29-25-26(33)30(21-6-4-5-7-22(21)31(24)25)15-23(32)27-20-13-17(2)12-18(3)14-20/h8-14,21-22,25,29H,4-7,15H2,1-3H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 445.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75974404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).