[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C23H23N3O5 — CID 7609575

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1
InChIInChI=1S/C23H23N3O5/c1-14-10-15(2)12-16(11-14)24-19(27)13-31-22(30)23-9-8-20(28)26(23)18-7-5-4-6-17(18)21(29)25(23)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,27)/t23-/m1/s1
InChIKeyJBUXRVKOUWQYIT-HSZRJFAPSA-N
MW421.45 g/mol
LogP2.39
Rot. Bonds4

About [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7609575) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7609575
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1
InChIInChI=1S/C23H23N3O5/c1-14-10-15(2)12-16(11-14)24-19(27)13-31-22(30)23-9-8-20(28)26(23)18-7-5-4-6-17(18)21(29)25(23)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,27)/t23-/m1/s1
InChIKeyJBUXRVKOUWQYIT-HSZRJFAPSA-N
XLogP2.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609474
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609862
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16602395
[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
[2-(3-methylbutylamino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609838
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18203608
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609982
[2-(2-methylanilino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510201
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609731
(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 24599001

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7609575) is [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3C)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is JBUXRVKOUWQYIT-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-10-15(2)12-16(11-14)24-19(27)13-31-22(30)23-9-8-20(28)26(23)18-7-5-4-6-17(18)21(29)25(23)3/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,27)/t23-/m1/s1.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7609575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).