6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide

C33H39N7O4 — CID 77277573

About 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide

6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide (PubChem CID 77277573) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
• PubChem CID: 77277573
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
• SMILES: COc1ccc(C=Cc2ccc(C(=O)Nc3cc(C(=O)Nc4cc(CNCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1
• InChI: InChI=1S/C33H39N7O4/c1-38-22-27(18-29(38)21-34-12-13-40-14-16-44-17-15-40)37-33(42)31-19-28(23-39(31)2)36-32(41)25-7-9-26(35-20-25)8-4-24-5-10-30(43-3)11-6-24/h4-11,18-20,22-23,34H,12-17,21H2,1-3H3,(H,36,41)(H,37,42)
• InChIKey: CGNAEXVMUDKNIJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide (CID 77277573) is 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide is COc1ccc(C=Cc2ccc(C(=O)Nc3cc(C(=O)Nc4cc(CNCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1.

What is the InChIKey of 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?

The InChIKey is CGNAEXVMUDKNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-38-22-27(18-29(38)21-34-12-13-40-14-16-44-17-15-40)37-33(42)31-19-28(23-39(31)2)36-32(41)25-7-9-26(35-20-25)8-4-24-5-10-30(43-3)11-6-24/h4-11,18-20,22-23,34H,12-17,21H2,1-3H3,(H,36,41)(H,37,42).

What are the key properties of 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?

6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-[(2-morpholin-4-ylethylamino)methyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 77277573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).