[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C27H27N3O6 — CID 55392985

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)cc1
InChIInChI=1S/C27H27N3O6/c1-2-5-23(32)28-18-10-8-17(9-11-18)22(31)16-36-26(35)27-15-14-24(33)30(27)21-7-4-3-6-20(21)25(34)29(27)19-12-13-19/h3-4,6-11,19H,2,5,12-16H2,1H3,(H,28,32)
InChIKeyNMCNTCRORXSWOT-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.29
Rot. Bonds8

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 55392985) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID55392985
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)cc1
InChIInChI=1S/C27H27N3O6/c1-2-5-23(32)28-18-10-8-17(9-11-18)22(31)16-36-26(35)27-15-14-24(33)30(27)21-7-4-3-6-20(21)25(34)29(27)19-12-13-19/h3-4,6-11,19H,2,5,12-16H2,1H3,(H,28,32)
InChIKeyNMCNTCRORXSWOT-UHFFFAOYSA-N
XLogP3.29
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18199575
[2-(ethylcarbamoylamino)-2-oxoethyl] (3aS)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7736844
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46827123
[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-(4-butylphenyl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18203602
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55393017
[2-(4-fluoroanilino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609474
(4-bromophenyl)methyl 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43032235
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911
phenacyl (3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123832
[2-(3,5-dimethylanilino)-2-oxoethyl] (3aR)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609575
(2-chloro-6-fluorophenyl)methyl (3aR)-4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 27779514

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 55392985) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C2CC2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is NMCNTCRORXSWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-2-5-23(32)28-18-10-8-17(9-11-18)22(31)16-36-26(35)27-15-14-24(33)30(27)21-7-4-3-6-20(21)25(34)29(27)19-12-13-19/h3-4,6-11,19H,2,5,12-16H2,1H3,(H,28,32).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 489.53 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-cyclopropyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 55392985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).