N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

C34H39N5O3 — CID 177222312

About N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide

N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (PubChem CID 177222312) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• PubChem CID: 177222312
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
• SMILES: CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)C56CC(C5)C6)cc4)ccc3C23CCC3)cc1
• InChI: InChI=1S/C34H39N5O3/c1-37(2)31(41)26-8-4-24(5-9-26)22-38-16-17-39-28(12-13-29(39)34(38)14-3-15-34)30(40)35-21-23-6-10-27(11-7-23)36-32(42)33-18-25(19-33)20-33/h4-13,25H,3,14-22H2,1-2H3,(H,35,40)(H,36,42)
• InChIKey: VGCYCFTYKSLMJH-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The IUPAC name of N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide (CID 177222312) is N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide.

What is the SMILES notation for N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The canonical SMILES for N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is CN(C)C(=O)c1ccc(CN2CCn3c(C(=O)NCc4ccc(NC(=O)C56CC(C5)C6)cc4)ccc3C23CCC3)cc1.

What is the InChIKey of N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

The InChIKey is VGCYCFTYKSLMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-37(2)31(41)26-8-4-24(5-9-26)22-38-16-17-39-28(12-13-29(39)34(38)14-3-15-34)30(40)35-21-23-6-10-27(11-7-23)36-32(42)33-18-25(19-33)20-33/h4-13,25H,3,14-22H2,1-2H3,(H,35,40)(H,36,42).

What are the key properties of N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide?

N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide is sourced from PubChem (CID 177222312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).