[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone

C32H34N8O2 — CID 166017673

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone (PubChem CID 166017673) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone
• PubChem CID: 166017673
• Molecular Formula: C32H34N8O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccccc4n3C)n(CC3CN(c4ncccn4)C3)c12
• InChI: InChI=1S/C32H34N8O2/c1-37-24-7-4-3-6-20(24)13-26(37)30-36-23-12-22(31(41)39-18-21-8-9-25(39)28(21)33)14-27(42-2)29(23)40(30)17-19-15-38(16-19)32-34-10-5-11-35-32/h3-7,10-14,19,21,25,28H,8-9,15-18,33H2,1-2H3/t21-,25-,28-/m1/s1
• InChIKey: XWZKMZWWBSYCOR-LFGPKHSOSA-N
• XLogP: 3.69
• TPSA: 107.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone (CID 166017673) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccccc4n3C)n(CC3CN(c4ncccn4)C3)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

The InChIKey is XWZKMZWWBSYCOR-LFGPKHSOSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-37-24-7-4-3-6-20(24)13-26(37)30-36-23-12-22(31(41)39-18-21-8-9-25(39)28(21)33)14-27(42-2)29(23)40(30)17-19-15-38(16-19)32-34-10-5-11-35-32/h3-7,10-14,19,21,25,28H,8-9,15-18,33H2,1-2H3/t21-,25-,28-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone has a molecular weight of 562.68 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-2-(1-methylindol-2-yl)-1-[(1-pyrimidin-2-ylazetidin-3-yl)methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).