[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C26H28ClN3O5 — CID 55404918

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 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)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O5/c1-16(2)14-29-24(33)20-6-4-5-7-21(20)30-23(32)12-13-26(29,30)25(34)35-15-22(31)28-17(3)18-8-10-19(27)11-9-18/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)
InChIKeyFMLVRFFBBAHOSQ-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.70
Rot. Bonds7

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 55404918) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID55404918
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 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)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O5/c1-16(2)14-29-24(33)20-6-4-5-7-21(20)30-23(32)12-13-26(29,30)25(34)35-15-22(31)28-17(3)18-8-10-19(27)11-9-18/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)
InChIKeyFMLVRFFBBAHOSQ-UHFFFAOYSA-N
XLogP3.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
phenacyl (3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123832
[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-(2-methylpropylamino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510265
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667955
3-(1,3-dioxoisoindol-2-yl)propyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55404883
[2-oxo-2-(pentan-3-ylamino)ethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664916
(3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130605
2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
[2-(3-methylbutylamino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609838
4-ethyl-1,5-dioxo-N-(1-phenylethyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42885984
(3-cyanophenyl)methyl (3aS)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9123933

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 55404918) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 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)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is FMLVRFFBBAHOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-16(2)14-29-24(33)20-6-4-5-7-21(20)30-23(32)12-13-26(29,30)25(34)35-15-22(31)28-17(3)18-8-10-19(27)11-9-18/h4-11,16-17H,12-15H2,1-3H3,(H,28,31).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 55404918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).