(5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine

C42H51N5O3S — CID 155204947

About (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine

(5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine (PubChem CID 155204947) has the molecular formula C42H51N5O3S and a molecular weight of 705.97 g/mol. Its IUPAC name is (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine.

Molecular Properties

• Compound Name: (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine
• PubChem CID: 155204947
• Molecular Formula: C42H51N5O3S
• Molecular Weight: 705.97 g/mol
• Exact Mass: 705.37
• IUPAC Name: (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine
• SMILES: CCCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc([S@](=O)Cc5c(C)ncn5CCC)cc4[nH]2)CCCN3CC2CCOCC2)cc1
• InChI: InChI=1S/C42H51N5O3S/c1-4-6-21-50-36-12-9-32(10-13-36)33-11-16-40-35(24-33)25-34(8-7-20-46(40)27-31-17-22-49-23-18-31)42-44-38-15-14-37(26-39(38)45-42)51(48)28-41-30(3)43-29-47(41)19-5-2/h9-16,24-26,29,31H,4-8,17-23,27-28H2,1-3H3,(H,44,45)/b34-25+/t51-/m1/s1
• InChIKey: QSBWQGZLUGGPBA-BBPIJAOGSA-N
• XLogP: 9.20
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.97
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

The IUPAC name of (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine (CID 155204947) is (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine.

What is the SMILES notation for (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

The canonical SMILES for (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine is CCCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc([S@](=O)Cc5c(C)ncn5CCC)cc4[nH]2)CCCN3CC2CCOCC2)cc1.

What is the InChIKey of (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

The InChIKey is QSBWQGZLUGGPBA-BBPIJAOGSA-N. The full InChI is InChI=1S/C42H51N5O3S/c1-4-6-21-50-36-12-9-32(10-13-36)33-11-16-40-35(24-33)25-34(8-7-20-46(40)27-31-17-22-49-23-18-31)42-44-38-15-14-37(26-39(38)45-42)51(48)28-41-30(3)43-29-47(41)19-5-2/h9-16,24-26,29,31H,4-8,17-23,27-28H2,1-3H3,(H,44,45)/b34-25+/t51-/m1/s1.

What are the key properties of (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine?

(5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine has a molecular weight of 705.97 g/mol, XLogP of 9.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-8-(4-butoxyphenyl)-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-1-(oxan-4-ylmethyl)-3,4-dihydro-2H-1-benzazocine is sourced from PubChem (CID 155204947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).