4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C46H48N6O6 — CID 164566281

About 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 164566281) has the molecular formula C46H48N6O6 and a molecular weight of 780.93 g/mol. Its IUPAC name is 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 164566281
• Molecular Formula: C46H48N6O6
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.36
• IUPAC Name: 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)C78CCC(C(=O)O)(CC7)CC8)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C46H48N6O6/c1-28-33(35-9-6-10-39-36(35)24-48-52(39)31-21-40(56-3)37(41(22-31)57-4)27-51-18-11-32(53)26-51)7-5-8-34(28)43-49-38-20-29(19-30(23-47)42(38)58-43)25-50(2)46-15-12-45(13-16-46,14-17-46)44(54)55/h5-10,19-22,24,32,53H,11-18,25-27H2,1-4H3,(H,54,55)/t32-,45?,46?/m1/s1
• InChIKey: ZRTYTQYMDYLMTQ-PLYUPNGASA-N
• XLogP: 7.87
• TPSA: 150.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 164566281) is 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)C78CCC(C(=O)O)(CC7)CC8)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN1CC[C@@H](O)C1.

What is the InChIKey of 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is ZRTYTQYMDYLMTQ-PLYUPNGASA-N. The full InChI is InChI=1S/C46H48N6O6/c1-28-33(35-9-6-10-39-36(35)24-48-52(39)31-21-40(56-3)37(41(22-31)57-4)27-51-18-11-32(53)26-51)7-5-8-34(28)43-49-38-20-29(19-30(23-47)42(38)58-43)25-50(2)46-15-12-45(13-16-46,14-17-46)44(54)55/h5-10,19-22,24,32,53H,11-18,25-27H2,1-4H3,(H,54,55)/t32-,45?,46?/m1/s1.

What are the key properties of 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 780.93 g/mol, XLogP of 7.87, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-cyano-2-[3-[1-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]indazol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl-methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 164566281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).