N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

C31H35N5O3 — CID 177222422

About N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222422) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

Molecular Properties

• Compound Name: N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• PubChem CID: 177222422
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• SMILES: CC(=O)Nc1ccc(CNC(=O)c2ccc3n2CCN(Cc2ccc(C(=O)N4CCC4)cc2)C32CCC2)cc1
• InChI: InChI=1S/C31H35N5O3/c1-22(37)33-26-10-6-23(7-11-26)20-32-29(38)27-12-13-28-31(14-2-15-31)35(18-19-36(27)28)21-24-4-8-25(9-5-24)30(39)34-16-3-17-34/h4-13H,2-3,14-21H2,1H3,(H,32,38)(H,33,37)
• InChIKey: JZNRPKOVGRHTLW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The IUPAC name of N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222422) is N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

What is the SMILES notation for N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The canonical SMILES for N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is CC(=O)Nc1ccc(CNC(=O)c2ccc3n2CCN(Cc2ccc(C(=O)N4CCC4)cc2)C32CCC2)cc1.

What is the InChIKey of N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The InChIKey is JZNRPKOVGRHTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-22(37)33-26-10-6-23(7-11-26)20-32-29(38)27-12-13-28-31(14-2-15-31)35(18-19-36(27)28)21-24-4-8-25(9-5-24)30(39)34-16-3-17-34/h4-13H,2-3,14-21H2,1H3,(H,32,38)(H,33,37).

What are the key properties of N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-acetamidophenyl)methyl]-2-[[4-(azetidine-1-carbonyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).