[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C32H38N6O2 — CID 167259851

About [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167259851) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167259851
• Molecular Formula: C32H38N6O2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.31
• IUPAC Name: [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(C5CNC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C32H38N6O2/c1-36-30-26(10-21(12-28(30)40-2)32(39)37-17-20-8-9-23(37)13-25(20)33)35-31(36)27-11-19-4-3-5-24(22-14-34-15-22)29(19)38(27)16-18-6-7-18/h3-5,10-12,18,20,22-23,25,34H,6-9,13-17,33H2,1-2H3/t20-,23-,25+/m1/s1
• InChIKey: MZOBEDYCFBEFSS-XRODADMRSA-N
• XLogP: 4.25
• TPSA: 90.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167259851) is [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(C5CNC5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is MZOBEDYCFBEFSS-XRODADMRSA-N. The full InChI is InChI=1S/C32H38N6O2/c1-36-30-26(10-21(12-28(30)40-2)32(39)37-17-20-8-9-23(37)13-25(20)33)35-31(36)27-11-19-4-3-5-24(22-14-34-15-22)29(19)38(27)16-18-6-7-18/h3-5,10-12,18,20,22-23,25,34H,6-9,13-17,33H2,1-2H3/t20-,23-,25+/m1/s1.

What are the key properties of [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 538.70 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octan-2-yl]-[2-[7-(azetidin-3-yl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167259851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).