2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide

C28H26N4O5 — CID 55605687

IUPAC2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)c1
InChIInChI=1S/C28H26N4O5/c1-28-15-14-25(34)32(28)23-13-6-4-11-21(23)27(36)31(28)17-24(33)30-22-12-5-3-10-20(22)26(35)29-18-8-7-9-19(16-18)37-2/h3-13,16H,14-15,17H2,1-2H3,(H,29,35)(H,30,33)
InChIKeyITQUAJADJODNHE-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.88
Rot. Bonds6

About 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide

2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide (PubChem CID 55605687) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
PubChem CID55605687
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)c1
InChIInChI=1S/C28H26N4O5/c1-28-15-14-25(34)32(28)23-13-6-4-11-21(23)27(36)31(28)17-24(33)30-22-12-5-3-10-20(22)26(35)29-18-8-7-9-19(16-18)37-2/h3-13,16H,14-15,17H2,1-2H3,(H,29,35)(H,30,33)
InChIKeyITQUAJADJODNHE-UHFFFAOYSA-N
XLogP3.88
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylindol-5-yl)acetamide
CID 49493676
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
(3aR)-N-(3-methoxyphenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 40789903
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-[methoxy(methyl)sulfamoyl]phenyl]acetamide
CID 55607272
N'-[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]pyridine-2-carbohydrazide
CID 55578331
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-ethylsulfonylphenyl)propanamide
CID 55612952
N-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 55868464
2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 38687275
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 55609283
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55604984
2-[[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2521413
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide
CID 42956849

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide?
The IUPAC name of 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide (CID 55605687) is 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide.
What is the SMILES notation for 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide?
The canonical SMILES for 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)c1.
What is the InChIKey of 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide?
The InChIKey is ITQUAJADJODNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-28-15-14-25(34)32(28)23-13-6-4-11-21(23)27(36)31(28)17-24(33)30-22-12-5-3-10-20(22)26(35)29-18-8-7-9-19(16-18)37-2/h3-13,16H,14-15,17H2,1-2H3,(H,29,35)(H,30,33).
What are the key properties of 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide?
2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide has a molecular weight of 498.54 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 55605687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).