(1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

C28H35N3O2 — CID 25143266

About (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

(1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 25143266) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

• Compound Name: (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
• PubChem CID: 25143266
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
• SMILES: COc1ccc2nc(CCCN(C)CC[C@@]3(O)C[C@H]4CC[C@H]3C=C4c3ccccc3)[nH]c2c1
• InChI: InChI=1S/C28H35N3O2/c1-31(15-6-9-27-29-25-13-12-23(33-2)18-26(25)30-27)16-14-28(32)19-21-10-11-22(28)17-24(21)20-7-4-3-5-8-20/h3-5,7-8,12-13,17-18,21-22,32H,6,9-11,14-16,19H2,1-2H3,(H,29,30)/t21-,22+,28-/m1/s1
• InChIKey: QCNIZLBIXHCTTA-RZIGYZOXSA-N
• XLogP: 5.07
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The IUPAC name of (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (CID 25143266) is (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol.

What is the SMILES notation for (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The canonical SMILES for (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is COc1ccc2nc(CCCN(C)CC[C@@]3(O)C[C@H]4CC[C@H]3C=C4c3ccccc3)[nH]c2c1.

What is the InChIKey of (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The InChIKey is QCNIZLBIXHCTTA-RZIGYZOXSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-31(15-6-9-27-29-25-13-12-23(33-2)18-26(25)30-27)16-14-28(32)19-21-10-11-22(28)17-24(21)20-7-4-3-5-8-20/h3-5,7-8,12-13,17-18,21-22,32H,6,9-11,14-16,19H2,1-2H3,(H,29,30)/t21-,22+,28-/m1/s1.

What are the key properties of (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

(1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 445.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R)-2-[2-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 25143266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).