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

C21H22N4O5 — CID 7609982

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

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7609982) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
• PubChem CID: 7609982
• Molecular Formula: C21H22N4O5
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.16
• IUPAC Name: [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
• SMILES: CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)N[C@](C)(C#N)C1CC1
• InChI: InChI=1S/C21H22N4O5/c1-20(12-22,13-7-8-13)23-16(26)11-30-19(29)21-10-9-17(27)25(21)15-6-4-3-5-14(15)18(28)24(21)2/h3-6,13H,7-11H2,1-2H3,(H,23,26)/t20-,21+/m1/s1
• InChIKey: GZYHHGOQHLERGI-RTWAWAEBSA-N
• XLogP: 0.95
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7609982) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

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

The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)N[C@](C)(C#N)C1CC1.

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

The InChIKey is GZYHHGOQHLERGI-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-20(12-22,13-7-8-13)23-16(26)11-30-19(29)21-10-9-17(27)25(21)15-6-4-3-5-14(15)18(28)24(21)2/h3-6,13H,7-11H2,1-2H3,(H,23,26)/t20-,21+/m1/s1.

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

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7609982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).