2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide

C36H42N6O4 — CID 67239111

About 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide

2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide (PubChem CID 67239111) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide
• PubChem CID: 67239111
• Molecular Formula: C36H42N6O4
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.33
• IUPAC Name: 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide
• SMILES: COCCn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3ccc(CN4CCOCC4)cn3)CC2)cc1
• InChI: InChI=1S/C36H42N6O4/c1-27-24-32(29-6-4-3-5-7-29)34(42(27)20-21-45-2)35(43)36(44)38-30-9-11-31(12-10-30)40-14-16-41(17-15-40)33-13-8-28(25-37-33)26-39-18-22-46-23-19-39/h3-13,24-25H,14-23,26H2,1-2H3,(H,38,44)
• InChIKey: MLJORNLOAIXZFX-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide?

The IUPAC name of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide (CID 67239111) is 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide?

The canonical SMILES for 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide is COCCn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3ccc(CN4CCOCC4)cn3)CC2)cc1.

What is the InChIKey of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide?

The InChIKey is MLJORNLOAIXZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O4/c1-27-24-32(29-6-4-3-5-7-29)34(42(27)20-21-45-2)35(43)36(44)38-30-9-11-31(12-10-30)40-14-16-41(17-15-40)33-13-8-28(25-37-33)26-39-18-22-46-23-19-39/h3-13,24-25H,14-23,26H2,1-2H3,(H,38,44).

What are the key properties of 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide?

2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide has a molecular weight of 622.77 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-methoxyethyl)-5-methyl-3-phenylpyrrol-2-yl]-N-[4-[4-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 67239111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).