(3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

C21H20N4O4 — CID 51974463

IUPAC(3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1
InChIInChI=1S/C21H20N4O4/c1-13(26)22-14-6-5-7-15(12-14)23-20(29)21-11-10-18(27)25(21)17-9-4-3-8-16(17)19(28)24(21)2/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,23,29)/t21-/m0/s1
InChIKeyYJVKLFAGIUAKQH-NRFANRHFSA-N
MW392.42 g/mol
LogP2.19
Rot. Bonds3

About (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

(3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 51974463) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID51974463
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1
InChIInChI=1S/C21H20N4O4/c1-13(26)22-14-6-5-7-15(12-14)23-20(29)21-11-10-18(27)25(21)17-9-4-3-8-16(17)19(28)24(21)2/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,23,29)/t21-/m0/s1
InChIKeyYJVKLFAGIUAKQH-NRFANRHFSA-N
XLogP2.19
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR)-N-(3-methoxyphenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 40789903
N-(3-acetamidophenyl)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 75269414
(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51974851
(3aS)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51971783
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609575
(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51972660
ethyl 2-[2-[[(3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51973737
[2-(4-fluoroanilino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609474
(3aR)-N-(3-bromophenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51974302
[2-(cyclopentylamino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609602
[2-(ethylcarbamoylamino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609881

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 51974463) is (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is CC(=O)Nc1cccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1.
What is the InChIKey of (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is YJVKLFAGIUAKQH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13(26)22-14-6-5-7-15(12-14)23-20(29)21-11-10-18(27)25(21)17-9-4-3-8-16(17)19(28)24(21)2/h3-9,12H,10-11H2,1-2H3,(H,22,26)(H,23,29)/t21-/m0/s1.
What are the key properties of (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
(3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(3-acetamidophenyl)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 51974463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).