3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide

C25H29N3O3 — CID 46438669

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

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide (PubChem CID 46438669) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide.

Molecular Properties

• Compound Name: 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide
• PubChem CID: 46438669
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide
• SMILES: CCCC(NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C)c1ccccc1
• InChI: InChI=1S/C25H29N3O3/c1-3-9-20(18-10-5-4-6-11-18)26-22(29)15-17-27-24(31)19-12-7-8-13-21(19)28-23(30)14-16-25(27,28)2/h4-8,10-13,20H,3,9,14-17H2,1-2H3,(H,26,29)
• InChIKey: NEWGIMZFDCCSCU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide (CID 46438669) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide.

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

The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide is CCCC(NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C)c1ccccc1.

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

The InChIKey is NEWGIMZFDCCSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-9-20(18-10-5-4-6-11-18)26-22(29)15-17-27-24(31)19-12-7-8-13-21(19)28-23(30)14-16-25(27,28)2/h4-8,10-13,20H,3,9,14-17H2,1-2H3,(H,26,29).

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

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide has a molecular weight of 419.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-phenylbutyl)propanamide is sourced from PubChem (CID 46438669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).