[(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate

C32H41N3O3 — CID 90727685

About [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate

[(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate (PubChem CID 90727685) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate
• PubChem CID: 90727685
• Molecular Formula: C32H41N3O3
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.31
• IUPAC Name: [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1C[C@@]21OCc2ccccc21
• InChI: InChI=1S/C32H41N3O3/c1-22(2)30(36)38-31(16-18-35(3)17-8-13-29-33-27-11-6-7-12-28(27)34-29)19-25-15-14-24(31)20-32(25)26-10-5-4-9-23(26)21-37-32/h4-7,9-12,22,24-25H,8,13-21H2,1-3H3,(H,33,34)/t24-,25-,31+,32+/m0/s1
• InChIKey: FLTWXLRHISUEFA-VHEJNBBASA-N
• XLogP: 6.00
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate?

The IUPAC name of [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate (CID 90727685) is [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate.

What is the SMILES notation for [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate?

The canonical SMILES for [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate is CC(C)C(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)C[C@@H]2CC[C@H]1C[C@@]21OCc2ccccc21.

What is the InChIKey of [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate?

The InChIKey is FLTWXLRHISUEFA-VHEJNBBASA-N. The full InChI is InChI=1S/C32H41N3O3/c1-22(2)30(36)38-31(16-18-35(3)17-8-13-29-33-27-11-6-7-12-28(27)34-29)19-25-15-14-24(31)20-32(25)26-10-5-4-9-23(26)21-37-32/h4-7,9-12,22,24-25H,8,13-21H2,1-3H3,(H,33,34)/t24-,25-,31+,32+/m0/s1.

What are the key properties of [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate?

[(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate has a molecular weight of 515.70 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,2'S,3R,4'S)-2'-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-yl] 2-methylpropanoate is sourced from PubChem (CID 90727685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).