[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H27N3O5 — CID 8510350

IUPAC[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCCCNC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC
InChIInChI=1S/C21H27N3O5/c1-3-5-8-13-22-17(25)14-29-20(28)21-12-11-18(26)24(21)16-10-7-6-9-15(16)19(27)23(21)4-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,22,25)/t21-/m1/s1
InChIKeyZIVXPLJEGUUZLS-OAQYLSRUSA-N
MW401.46 g/mol
LogP1.84
Rot. Bonds8

About [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8510350) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID8510350
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCCCCNC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC
InChIInChI=1S/C21H27N3O5/c1-3-5-8-13-22-17(25)14-29-20(28)21-12-11-18(26)24(21)16-10-7-6-9-15(16)19(27)23(21)4-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,22,25)/t21-/m1/s1
InChIKeyZIVXPLJEGUUZLS-OAQYLSRUSA-N
XLogP1.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8665099
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510265
[2-oxo-2-(propan-2-ylamino)ethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510251
2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
[2-(2-methylanilino)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510201
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667955
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510344
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 11929105
[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510233
[2-(3-methylbutylamino)-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7609838
cyclohexylmethyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510320
[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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8510350) is [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCCCCNC(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is ZIVXPLJEGUUZLS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-5-8-13-22-17(25)14-29-20(28)21-12-11-18(26)24(21)16-10-7-6-9-15(16)19(27)23(21)4-2/h6-7,9-10H,3-5,8,11-14H2,1-2H3,(H,22,25)/t21-/m1/s1.
What are the key properties of [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8510350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).