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

C42H54N4O4S — CID 90738099

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

9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide (PubChem CID 90738099) has the molecular formula C42H54N4O4S and a molecular weight of 710.98 g/mol. Its IUPAC name is 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide.

Molecular Properties

• Compound Name: 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
• PubChem CID: 90738099
• Molecular Formula: C42H54N4O4S
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.39
• IUPAC Name: 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCC)cc2)CCCCN3CC(C)C)cc1
• InChI: InChI=1S/C42H54N4O4S/c1-5-7-25-49-26-27-50-38-16-11-33(12-17-38)34-13-20-40-36(28-34)29-35(10-8-9-23-46(40)30-32(3)4)42(47)44-37-14-18-39(19-15-37)51(48)31-41-43-21-24-45(41)22-6-2/h11-21,24,28-29,32H,5-10,22-23,25-27,30-31H2,1-4H3,(H,44,47)
• InChIKey: XPEOPKWATUALGW-UHFFFAOYSA-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 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide?

The IUPAC name of 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide (CID 90738099) is 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide.

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

The canonical SMILES for 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4nccn4CCC)cc2)CCCCN3CC(C)C)cc1.

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

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

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

9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-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 9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(1-propylimidazol-2-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide is sourced from PubChem (CID 90738099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).