methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C20H18N2O5 — CID 41088275

IUPACmethyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2c1cccc(OC)c1
InChIInChI=1S/C20H18N2O5/c1-26-14-7-5-6-13(12-14)21-18(24)15-8-3-4-9-16(15)22-17(23)10-11-20(21,22)19(25)27-2/h3-9,12H,10-11H2,1-2H3/t20-/m1/s1
InChIKeyAZLJXLMRDYZNLA-HXUWFJFHSA-N
MW366.37 g/mol
LogP2.35
Rot. Bonds3

About methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 41088275) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID41088275
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCOC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2c1cccc(OC)c1
InChIInChI=1S/C20H18N2O5/c1-26-14-7-5-6-13(12-14)21-18(24)15-8-3-4-9-16(15)22-17(23)10-11-20(21,22)19(25)27-2/h3-9,12H,10-11H2,1-2H3/t20-/m1/s1
InChIKeyAZLJXLMRDYZNLA-HXUWFJFHSA-N
XLogP2.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
(3aS)-4-methyl-1,5-dioxo-N-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51974851
propyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 30472081
2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
CID 55605687
[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-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609575
(3-carbamoylphenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55634397
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
[2-(methylcarbamoylamino)-2-oxoethyl] (3aR)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664969

Frequently Asked Questions

What is the IUPAC name of methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 41088275) is methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2c1cccc(OC)c1.
What is the InChIKey of methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is AZLJXLMRDYZNLA-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-26-14-7-5-6-13(12-14)21-18(24)15-8-3-4-9-16(15)22-17(23)10-11-20(21,22)19(25)27-2/h3-9,12H,10-11H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS)-4-(3-methoxyphenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 41088275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).