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

C25H26N2O5 — CID 18203602

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C25H26N2O5/c1-3-4-7-17-10-12-18(13-11-17)21(28)16-32-24(31)25-15-14-22(29)27(25)20-9-6-5-8-19(20)23(30)26(25)2/h5-6,8-13H,3-4,7,14-16H2,1-2H3
InChIKeyOTOZIKRTHCZWGO-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.36
Rot. Bonds7

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

[2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 18203602) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID18203602
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C25H26N2O5/c1-3-4-7-17-10-12-18(13-11-17)21(28)16-32-24(31)25-15-14-22(29)27(25)20-9-6-5-8-19(20)23(30)26(25)2/h5-6,8-13H,3-4,7,14-16H2,1-2H3
InChIKeyOTOZIKRTHCZWGO-UHFFFAOYSA-N
XLogP3.36
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 18203602) is [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCCCc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is OTOZIKRTHCZWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-3-4-7-17-10-12-18(13-11-17)21(28)16-32-24(31)25-15-14-22(29)27(25)20-9-6-5-8-19(20)23(30)26(25)2/h5-6,8-13H,3-4,7,14-16H2,1-2H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 18203602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).