2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide

C23H23N5O3 — CID 42956849

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide
SMILESCCn1c(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)nc2ccccc21
InChIInChI=1S/C23H23N5O3/c1-3-26-18-11-7-5-9-16(18)24-22(26)25-19(29)14-27-21(31)15-8-4-6-10-17(15)28-20(30)12-13-23(27,28)2/h4-11H,3,12-14H2,1-2H3,(H,24,25,29)
InChIKeyAUYZSTANWJOLPT-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.99
Rot. Bonds4

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide (PubChem CID 42956849) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide
PubChem CID42956849
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide
SMILESCCn1c(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)nc2ccccc21
InChIInChI=1S/C23H23N5O3/c1-3-26-18-11-7-5-9-16(18)24-22(26)25-19(29)14-27-21(31)15-8-4-6-10-17(15)28-20(30)12-13-23(27,28)2/h4-11H,3,12-14H2,1-2H3,(H,24,25,29)
InChIKeyAUYZSTANWJOLPT-UHFFFAOYSA-N
XLogP2.99
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 55606473
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 55584564
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 55631735
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 55605137
2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 38687275
N'-[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]pyridine-2-carbohydrazide
CID 55578331
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 55609283
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-[methoxy(methyl)sulfamoyl]phenyl]acetamide
CID 55607272
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]acetamide
CID 55723472
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 55607367
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
CID 166416429

Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide (CID 42956849) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide is CCn1c(NC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)nc2ccccc21.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide?
The InChIKey is AUYZSTANWJOLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-26-18-11-7-5-9-16(18)24-22(26)25-19(29)14-27-21(31)15-8-4-6-10-17(15)28-20(30)12-13-23(27,28)2/h4-11H,3,12-14H2,1-2H3,(H,24,25,29).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide is sourced from PubChem (CID 42956849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).