[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C21H27N3O5 — CID 8667955

About [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8667955) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

• Compound Name: [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
• PubChem CID: 8667955
• Molecular Formula: C21H27N3O5
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.20
• IUPAC Name: [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
• SMILES: CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)NCC(C)C
• InChI: InChI=1S/C21H27N3O5/c1-4-11-23-19(27)15-7-5-6-8-16(15)24-18(26)9-10-21(23,24)20(28)29-13-17(25)22-12-14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H,22,25)/t21-/m0/s1
• InChIKey: HAQFFOJYDIQLFS-NRFANRHFSA-N
• XLogP: 1.69
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8667955) is [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

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

The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCC(=O)NCC(C)C.

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

The InChIKey is HAQFFOJYDIQLFS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-11-23-19(27)15-7-5-6-8-16(15)24-18(26)9-10-21(23,24)20(28)29-13-17(25)22-12-14(2)3/h5-8,14H,4,9-13H2,1-3H3,(H,22,25)/t21-/m0/s1.

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

[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8667955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).