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

C22H23N3O6 — CID 51974851

IUPAC(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCOc1cc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc(OC)c1OC
InChIInChI=1S/C22H23N3O6/c1-24-20(27)14-7-5-6-8-15(14)25-18(26)9-10-22(24,25)21(28)23-13-11-16(29-2)19(31-4)17(12-13)30-3/h5-8,11-12H,9-10H2,1-4H3,(H,23,28)/t22-/m0/s1
InChIKeyWLCDQYNJJUNPIY-QFIPXVFZSA-N
MW425.44 g/mol
LogP2.26
Rot. Bonds5

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

(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 51974851) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID51974851
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCOc1cc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc(OC)c1OC
InChIInChI=1S/C22H23N3O6/c1-24-20(27)14-7-5-6-8-15(14)25-18(26)9-10-22(24,25)21(28)23-13-11-16(29-2)19(31-4)17(12-13)30-3/h5-8,11-12H,9-10H2,1-4H3,(H,23,28)/t22-/m0/s1
InChIKeyWLCDQYNJJUNPIY-QFIPXVFZSA-N
XLogP2.26
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609575
[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-(4-fluoroanilino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609474
(3aR)-N-(4-bromophenyl)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51972660
methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 41088275
propan-2-yl 4-[(4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]benzoate
CID 75269478
[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
4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42891612
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18275898
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16602395
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18203608

Frequently Asked Questions

What is the IUPAC name of (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 51974851) is (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is COc1cc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3C)cc(OC)c1OC.
What is the InChIKey of (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is WLCDQYNJJUNPIY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-24-20(27)14-7-5-6-8-15(14)25-18(26)9-10-22(24,25)21(28)23-13-11-16(29-2)19(31-4)17(12-13)30-3/h5-8,11-12H,9-10H2,1-4H3,(H,23,28)/t22-/m0/s1.
What are the key properties of (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 51974851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).