[(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate

C34H45N3O3 — CID 91027015

About [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate

[(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate (PubChem CID 91027015) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate
• PubChem CID: 91027015
• Molecular Formula: C34H45N3O3
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.35
• IUPAC Name: [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate
• SMILES: COc1ccc(C)c2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@@H]4CCC[C@@H]3C=C4c3ccccc3)[nH]c12
• InChI: InChI=1S/C34H45N3O3/c1-23(2)33(38)40-34(22-26-13-9-14-27(34)21-28(26)25-11-7-6-8-12-25)18-20-37(4)19-10-15-30-35-31-24(3)16-17-29(39-5)32(31)36-30/h6-8,11-12,16-17,21,23,26-27H,9-10,13-15,18-20,22H2,1-5H3,(H,35,36)/t26-,27+,34-/m0/s1
• InChIKey: FQKZTFCYTOXYFS-MZXMJASYSA-N
• XLogP: 6.98
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate?

The IUPAC name of [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate (CID 91027015) is [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate.

What is the SMILES notation for [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate?

The canonical SMILES for [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate is COc1ccc(C)c2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@@H]4CCC[C@@H]3C=C4c3ccccc3)[nH]c12.

What is the InChIKey of [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate?

The InChIKey is FQKZTFCYTOXYFS-MZXMJASYSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-23(2)33(38)40-34(22-26-13-9-14-27(34)21-28(26)25-11-7-6-8-12-25)18-20-37(4)19-10-15-30-35-31-24(3)16-17-29(39-5)32(31)36-30/h6-8,11-12,16-17,21,23,26-27H,9-10,13-15,18-20,22H2,1-5H3,(H,35,36)/t26-,27+,34-/m0/s1.

What are the key properties of [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate?

[(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate has a molecular weight of 543.75 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,6R)-6-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenyl-6-bicyclo[3.2.2]non-8-enyl] 2-methylpropanoate is sourced from PubChem (CID 91027015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).