3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide

C25H25N3O4 — CID 51936839

About 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide

3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide (PubChem CID 51936839) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide
• PubChem CID: 51936839
• Molecular Formula: C25H25N3O4
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.18
• IUPAC Name: 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide
• SMILES: C[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)c1cc2ccccc2o1
• InChI: InChI=1S/C25H25N3O4/c1-16(21-15-17-7-3-6-10-20(17)32-21)26-22(29)12-14-27-24(31)18-8-4-5-9-19(18)28-23(30)11-13-25(27,28)2/h3-10,15-16H,11-14H2,1-2H3,(H,26,29)/t16-,25-/m0/s1
• InChIKey: SVFNMFFRZREGSX-LMKMVOKYSA-N
• XLogP: 4.00
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide?

The IUPAC name of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide (CID 51936839) is 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide.

What is the SMILES notation for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide?

The canonical SMILES for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide is C[C@H](NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C)c1cc2ccccc2o1.

What is the InChIKey of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide?

The InChIKey is SVFNMFFRZREGSX-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16(21-15-17-7-3-6-10-20(17)32-21)26-22(29)12-14-27-24(31)18-8-4-5-9-19(18)28-23(30)11-13-25(27,28)2/h3-10,15-16H,11-14H2,1-2H3,(H,26,29)/t16-,25-/m0/s1.

What are the key properties of 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide?

3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide has a molecular weight of 431.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide is sourced from PubChem (CID 51936839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).