[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H25N3O5 — CID 8510344

About [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8510344) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
• PubChem CID: 8510344
• Molecular Formula: C21H25N3O5
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.18
• IUPAC Name: [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
• SMILES: CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)N[C@H](C)C1CC1
• InChI: InChI=1S/C21H25N3O5/c1-3-23-19(27)15-6-4-5-7-16(15)24-18(26)10-11-21(23,24)20(28)29-12-17(25)22-13(2)14-8-9-14/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,25)/t13-,21+/m1/s1
• InChIKey: GFVADSXULHKVKJ-ASSNKEHSSA-N
• XLogP: 1.44
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8510344) is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)N[C@H](C)C1CC1.

What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

The InChIKey is GFVADSXULHKVKJ-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-23-19(27)15-6-4-5-7-16(15)24-18(26)10-11-21(23,24)20(28)29-12-17(25)22-13(2)14-8-9-14/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,25)/t13-,21+/m1/s1.

What are the key properties of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8510344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).