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

C24H24N2O5 — CID 9123831

IUPACphenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O5/c1-16(2)14-25-22(29)18-10-6-7-11-19(18)26-21(28)12-13-24(25,26)23(30)31-15-20(27)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3/t24-/m0/s1
InChIKeyGOSYHGUBRBJICD-DEOSSOPVSA-N
MW420.47 g/mol
LogP3.05
Rot. Bonds6

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

phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 9123831) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Namephenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID9123831
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namephenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O5/c1-16(2)14-25-22(29)18-10-6-7-11-19(18)26-21(28)12-13-24(25,26)23(30)31-15-20(27)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3/t24-/m0/s1
InChIKeyGOSYHGUBRBJICD-DEOSSOPVSA-N
XLogP3.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 9123831) is phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is GOSYHGUBRBJICD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-16(2)14-25-22(29)18-10-6-7-11-19(18)26-21(28)12-13-24(25,26)23(30)31-15-20(27)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3/t24-/m0/s1.
What are the key properties of phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 9123831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).