2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide

C25H28N4O4 — CID 55605838

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C25H28N4O4/c1-16-8-7-9-17(2)23(16)26-20(30)14-27(4)22(32)15-28-24(33)18-10-5-6-11-19(18)29-21(31)12-13-25(28,29)3/h5-11H,12-15H2,1-4H3,(H,26,30)
InChIKeyFXDACQGENANDOL-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.70
Rot. Bonds5

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 55605838) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID55605838
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C25H28N4O4/c1-16-8-7-9-17(2)23(16)26-20(30)14-27(4)22(32)15-28-24(33)18-10-5-6-11-19(18)29-21(31)12-13-25(28,29)3/h5-11H,12-15H2,1-4H3,(H,26,30)
InChIKeyFXDACQGENANDOL-UHFFFAOYSA-N
XLogP2.70
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(2,6-diethylphenyl)acetamide
CID 38688207
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936
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-(2,4-dimethylphenyl)acetamide
CID 55584564
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 154737081
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55908095
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 46438356
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 166190560
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 75418165
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78859579
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide
CID 42956849
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673

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-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide (CID 55605838) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1C(=O)c2ccccc2N2C(=O)CCC12C.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is FXDACQGENANDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-8-7-9-17(2)23(16)26-20(30)14-27(4)22(32)15-28-24(33)18-10-5-6-11-19(18)29-21(31)12-13-25(28,29)3/h5-11H,12-15H2,1-4H3,(H,26,30).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 448.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 55605838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).