[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C26H29N3O5S — CID 55404820

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C26H29N3O5S/c1-17(2)15-28-24(32)18-7-3-4-8-19(18)29-22(30)11-12-26(28,29)25(33)34-16-23(31)27-13-5-9-20(27)21-10-6-14-35-21/h3-4,6-8,10,14,17,20H,5,9,11-13,15-16H2,1-2H3
InChIKeyANWNOGUOYZHPPJ-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.59
Rot. Bonds6

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 55404820) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID55404820
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)N1CCCC1c1cccs1
InChIInChI=1S/C26H29N3O5S/c1-17(2)15-28-24(32)18-7-3-4-8-19(18)29-22(30)11-12-26(28,29)25(33)34-16-23(31)27-13-5-9-20(27)21-10-6-14-35-21/h3-4,6-8,10,14,17,20H,5,9,11-13,15-16H2,1-2H3
InChIKeyANWNOGUOYZHPPJ-UHFFFAOYSA-N
XLogP3.59
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl (3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123832
phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123831
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664962
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46611044
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514098
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55404918
[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-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667962
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8514122
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7736815
2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55557001

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 55404820) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)N1CCCC1c1cccs1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is ANWNOGUOYZHPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17(2)15-28-24(32)18-7-3-4-8-19(18)29-22(30)11-12-26(28,29)25(33)34-16-23(31)27-13-5-9-20(27)21-10-6-14-35-21/h3-4,6-8,10,14,17,20H,5,9,11-13,15-16H2,1-2H3.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 55404820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).