3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C22H27N5O4 — CID 74753913

About 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 74753913) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 74753913
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CN1C=C(C(=O)NCCCN2CCCC2=O)C2NC(=O)N(Cc3ccccc3)C(=O)C21
• InChI: InChI=1S/C22H27N5O4/c1-25-14-16(20(29)23-10-6-12-26-11-5-9-17(26)28)18-19(25)21(30)27(22(31)24-18)13-15-7-3-2-4-8-15/h2-4,7-8,14,18-19H,5-6,9-13H2,1H3,(H,23,29)(H,24,31)
• InChIKey: HSENQFLZRFDTDI-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 74753913) is 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CN1C=C(C(=O)NCCCN2CCCC2=O)C2NC(=O)N(Cc3ccccc3)C(=O)C21.

What is the InChIKey of 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is HSENQFLZRFDTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-25-14-16(20(29)23-10-6-12-26-11-5-9-17(26)28)18-19(25)21(30)27(22(31)24-18)13-15-7-3-2-4-8-15/h2-4,7-8,14,18-19H,5-6,9-13H2,1H3,(H,23,29)(H,24,31).

What are the key properties of 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 74753913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).