3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C27H27N3O6 — CID 55404883

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H27N3O6/c1-17(2)16-29-25(34)20-10-5-6-11-21(20)30-22(31)12-13-27(29,30)26(35)36-15-7-14-28-23(32)18-8-3-4-9-19(18)24(28)33/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyMWAVWHDGWSGXHR-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.85
Rot. Bonds7

About 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 55404883) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID55404883
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H27N3O6/c1-17(2)16-29-25(34)20-10-5-6-11-21(20)30-22(31)12-13-27(29,30)26(35)36-15-7-14-28-23(32)18-8-3-4-9-19(18)24(28)33/h3-6,8-11,17H,7,12-16H2,1-2H3
InChIKeyMWAVWHDGWSGXHR-UHFFFAOYSA-N
XLogP2.85
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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
(3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130605
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46611044
(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123933
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55404918
propyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 30472081
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
(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
[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
2-benzoyloxyethyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43056487
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667955

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 55404883) is 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is MWAVWHDGWSGXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-17(2)16-29-25(34)20-10-5-6-11-21(20)30-22(31)12-13-27(29,30)26(35)36-15-7-14-28-23(32)18-8-3-4-9-19(18)24(28)33/h3-6,8-11,17H,7,12-16H2,1-2H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 55404883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).