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

C32H33N5O2S — CID 166017292

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(thiophen-2-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-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone (PubChem CID 166017292) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 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-(thiophen-2-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-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone
• PubChem CID: 166017292
• Molecular Formula: C32H33N5O2S
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.24
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(Cc3cccs3)c12
• InChI: InChI=1S/C32H33N5O2S/c1-39-28-15-22(32(38)36-17-21-10-11-26(36)29(21)33)13-24-30(28)37(18-23-6-4-12-40-23)31(34-24)27-14-20-5-2-3-7-25(20)35(27)16-19-8-9-19/h2-7,12-15,19,21,26,29H,8-11,16-18,33H2,1H3/t21-,26-,29-/m1/s1
• InChIKey: BNVZTGOMPNDHCP-KFACBJOOSA-N
• XLogP: 5.75
• TPSA: 78.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(thiophen-2-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-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone (CID 166017292) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-(thiophen-2-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-(thiophen-2-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-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccccc4n3CC3CC3)n(Cc3cccs3)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-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone?

The InChIKey is BNVZTGOMPNDHCP-KFACBJOOSA-N. The full InChI is InChI=1S/C32H33N5O2S/c1-39-28-15-22(32(38)36-17-21-10-11-26(36)29(21)33)13-24-30(28)37(18-23-6-4-12-40-23)31(34-24)27-14-20-5-2-3-7-25(20)35(27)16-19-8-9-19/h2-7,12-15,19,21,26,29H,8-11,16-18,33H2,1H3/t21-,26-,29-/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-(thiophen-2-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-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone has a molecular weight of 551.72 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).