(1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile

C31H33N3O2 — CID 163557004

About (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile

(1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile (PubChem CID 163557004) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile.

Molecular Properties

• Compound Name: (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile
• PubChem CID: 163557004
• Molecular Formula: C31H33N3O2
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.26
• IUPAC Name: (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile
• SMILES: C[C@@H]1C(=O)C(C#N)=CCC[C@H]2c3nc(CCOCc4ccccc4)n(Cc4ccccc4)c3CC[C@@H]12
• InChI: InChI=1S/C31H33N3O2/c1-22-26-15-16-28-30(27(26)14-8-13-25(19-32)31(22)35)33-29(34(28)20-23-9-4-2-5-10-23)17-18-36-21-24-11-6-3-7-12-24/h2-7,9-13,22,26-27H,8,14-18,20-21H2,1H3/t22-,26-,27+/m0/s1
• InChIKey: FNXSTDTYCQYDNA-WDDWZANVSA-N
• XLogP: 5.79
• TPSA: 67.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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 (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile?

The IUPAC name of (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile (CID 163557004) is (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile.

What is the SMILES notation for (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile?

The canonical SMILES for (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile is C[C@@H]1C(=O)C(C#N)=CCC[C@H]2c3nc(CCOCc4ccccc4)n(Cc4ccccc4)c3CC[C@@H]12.

What is the InChIKey of (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile?

The InChIKey is FNXSTDTYCQYDNA-WDDWZANVSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-22-26-15-16-28-30(27(26)14-8-13-25(19-32)31(22)35)33-29(34(28)20-23-9-4-2-5-10-23)17-18-36-21-24-11-6-3-7-12-24/h2-7,9-13,22,26-27H,8,14-18,20-21H2,1H3/t22-,26-,27+/m0/s1.

What are the key properties of (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile?

(1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile has a molecular weight of 479.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S)-5-benzyl-10-methyl-11-oxo-4-(2-phenylmethoxyethyl)-3,5-diazatricyclo[7.6.0.02,6]pentadeca-2(6),3,12-triene-12-carbonitrile is sourced from PubChem (CID 163557004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).