1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide

C33H44N4O7 — CID 139490269

About 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide

1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide (PubChem CID 139490269) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide
• PubChem CID: 139490269
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide
• SMILES: COCCCOc1cc2c(nc1NCCOC)-c1c(c(O)c(C(=O)NCCOC)c(=O)n1Cc1ccccc1)C(C(C)C)C2
• InChI: InChI=1S/C33H44N4O7/c1-21(2)24-18-23-19-25(44-15-9-14-41-3)31(34-12-16-42-4)36-28(23)29-26(24)30(38)27(32(39)35-13-17-43-5)33(40)37(29)20-22-10-7-6-8-11-22/h6-8,10-11,19,21,24,38H,9,12-18,20H2,1-5H3,(H,34,36)(H,35,39)
• InChIKey: AWLXFUIAAXUSCH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 133.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide?

The IUPAC name of 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide (CID 139490269) is 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide.

What is the SMILES notation for 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide?

The canonical SMILES for 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide is COCCCOc1cc2c(nc1NCCOC)-c1c(c(O)c(C(=O)NCCOC)c(=O)n1Cc1ccccc1)C(C(C)C)C2.

What is the InChIKey of 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide?

The InChIKey is AWLXFUIAAXUSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-21(2)24-18-23-19-25(44-15-9-14-41-3)31(34-12-16-42-4)36-28(23)29-26(24)30(38)27(32(39)35-13-17-43-5)33(40)37(29)20-22-10-7-6-8-11-22/h6-8,10-11,19,21,24,38H,9,12-18,20H2,1-5H3,(H,34,36)(H,35,39).

What are the key properties of 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide?

1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide has a molecular weight of 608.74 g/mol, XLogP of 3.81, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide is sourced from PubChem (CID 139490269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).