[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone

C31H32N6O3 — CID 166017185

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone (PubChem CID 166017185) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone
• PubChem CID: 166017185
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(Cc3ccon3)c12
• InChI: InChI=1S/C31H32N6O3/c1-39-27-14-21(31(38)36-16-20-8-9-25(36)28(20)32)12-23-29(27)37(17-22-10-11-40-34-22)30(33-23)26-13-19-4-2-3-5-24(19)35(26)15-18-6-7-18/h2-5,10-14,18,20,25,28H,6-9,15-17,32H2,1H3/t20-,25-,28-/m1/s1
• InChIKey: BEXXRHBWUVPYQF-NMJGOYCLSA-N
• XLogP: 4.67
• TPSA: 104.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone (CID 166017185) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(Cc3ccon3)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone?

The InChIKey is BEXXRHBWUVPYQF-NMJGOYCLSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-39-27-14-21(31(38)36-16-20-8-9-25(36)28(20)32)12-23-29(27)37(17-22-10-11-40-34-22)30(33-23)26-13-19-4-2-3-5-24(19)35(26)15-18-6-7-18/h2-5,10-14,18,20,25,28H,6-9,15-17,32H2,1H3/t20-,25-,28-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone has a molecular weight of 536.64 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(1,2-oxazol-3-ylmethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).