4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

C26H30N4O4 — CID 75974163

IUPAC4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCCOc1ccc(C(=O)CN2NC3N(Cc4ccccc4)C(=O)C4CCCCC4N3C2=O)cc1
InChIInChI=1S/C26H30N4O4/c1-2-34-20-14-12-19(13-15-20)23(31)17-29-26(33)30-22-11-7-6-10-21(22)24(32)28(25(30)27-29)16-18-8-4-3-5-9-18/h3-5,8-9,12-15,21-22,25,27H,2,6-7,10-11,16-17H2,1H3
InChIKeyRPGWQCCUDJQELD-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.39
Rot. Bonds7

About 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 75974163) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
PubChem CID75974163
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCCOc1ccc(C(=O)CN2NC3N(Cc4ccccc4)C(=O)C4CCCCC4N3C2=O)cc1
InChIInChI=1S/C26H30N4O4/c1-2-34-20-14-12-19(13-15-20)23(31)17-29-26(33)30-22-11-7-6-10-21(22)24(32)28(25(30)27-29)16-18-8-4-3-5-9-18/h3-5,8-9,12-15,21-22,25,27H,2,6-7,10-11,16-17H2,1H3
InChIKeyRPGWQCCUDJQELD-UHFFFAOYSA-N
XLogP3.39
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione with MolForge

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Related Compounds

2-(4-benzyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)acetonitrile
CID 75974160
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546499
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetonitrile
CID 75974170
N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75547448
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 82752898
1,3-diphenacyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73265092
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906667
2-(2,3-dimethylpiperidin-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 62123584
2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide
CID 75546443
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590111
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-(4-ethoxyphenyl)ethanone
CID 104967905

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The IUPAC name of 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 75974163) is 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The canonical SMILES for 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is CCOc1ccc(C(=O)CN2NC3N(Cc4ccccc4)C(=O)C4CCCCC4N3C2=O)cc1.
What is the InChIKey of 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The InChIKey is RPGWQCCUDJQELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-2-34-20-14-12-19(13-15-20)23(31)17-29-26(33)30-22-11-7-6-10-21(22)24(32)28(25(30)27-29)16-18-8-4-3-5-9-18/h3-5,8-9,12-15,21-22,25,27H,2,6-7,10-11,16-17H2,1H3.
What are the key properties of 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 462.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 75974163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).