(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide

C42H54N4O4S — CID 11700429

About (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide

(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide (PubChem CID 11700429) has the molecular formula C42H54N4O4S and a molecular weight of 710.98 g/mol. Its IUPAC name is (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide.

Molecular Properties

• Compound Name: (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
• PubChem CID: 11700429
• Molecular Formula: C42H54N4O4S
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.39
• IUPAC Name: (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCN3CC(C)C)cc1
• InChI: InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)/b35-27+/t51-/m0/s1
• InChIKey: WQPGTNCTYYTOEZ-XMJKBRHQSA-N
• XLogP: 9.13
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.98
LogP ≤ 5	9.13
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 (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?

The IUPAC name of (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide (CID 11700429) is (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide.

What is the SMILES notation for (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?

The canonical SMILES for (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCCN3CC(C)C)cc1.

What is the InChIKey of (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?

The InChIKey is WQPGTNCTYYTOEZ-XMJKBRHQSA-N. The full InChI is InChI=1S/C42H54N4O4S/c1-5-7-23-49-24-25-50-39-16-11-33(12-17-39)34-13-20-41-36(26-34)27-35(10-8-9-22-45(41)29-32(3)4)42(47)44-37-14-18-40(19-15-37)51(48)30-38-28-43-31-46(38)21-6-2/h11-20,26-28,31-32H,5-10,21-25,29-30H2,1-4H3,(H,44,47)/b35-27+/t51-/m0/s1.

What are the key properties of (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?

(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide has a molecular weight of 710.98 g/mol, XLogP of 9.13, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide is sourced from PubChem (CID 11700429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).