(1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

C29H37N3O3 — CID 66877125

About (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol

(1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 66877125) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

• Compound Name: (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
• PubChem CID: 66877125
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
• SMILES: COc1ccc(OC)c2[nH]c(CCCN(C)CC[C@@]3(O)C[C@@H]4CC[C@H]3C=C4c3ccccc3)nc12
• InChI: InChI=1S/C29H37N3O3/c1-32(16-7-10-26-30-27-24(34-2)13-14-25(35-3)28(27)31-26)17-15-29(33)19-21-11-12-22(29)18-23(21)20-8-5-4-6-9-20/h4-6,8-9,13-14,18,21-22,33H,7,10-12,15-17,19H2,1-3H3,(H,30,31)/t21-,22-,29+/m0/s1
• InChIKey: QLZMGKRVULIOSP-IHMCZWCLSA-N
• XLogP: 5.08
• TPSA: 70.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The IUPAC name of (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol (CID 66877125) is (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-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,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The canonical SMILES for (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is COc1ccc(OC)c2[nH]c(CCCN(C)CC[C@@]3(O)C[C@@H]4CC[C@H]3C=C4c3ccccc3)nc12.

What is the InChIKey of (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

The InChIKey is QLZMGKRVULIOSP-IHMCZWCLSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-32(16-7-10-26-30-27-24(34-2)13-14-25(35-3)28(27)31-26)17-15-29(33)19-21-11-12-22(29)18-23(21)20-8-5-4-6-9-20/h4-6,8-9,13-14,18,21-22,33H,7,10-12,15-17,19H2,1-3H3,(H,30,31)/t21-,22-,29+/m0/s1.

What are the key properties of (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol?

(1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 475.63 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 66877125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).