2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide

C39H48N6O4 — CID 91276920

About 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide

2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide (PubChem CID 91276920) has the molecular formula C39H48N6O4 and a molecular weight of 664.85 g/mol. Its IUPAC name is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide
• PubChem CID: 91276920
• Molecular Formula: C39H48N6O4
• Molecular Weight: 664.85 g/mol
• Exact Mass: 664.37
• IUPAC Name: 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide
• SMILES: CCCOC(c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc(C)n2C)ccc1N1CCN(c2cc(C)cc(C)n2)CC1)N1CCOCC1
• InChI: InChI=1S/C39H48N6O4/c1-6-20-49-39(45-18-21-48-22-19-45)33-26-31(12-13-34(33)43-14-16-44(17-15-43)35-24-27(2)23-28(3)40-35)41-38(47)37(46)36-32(25-29(4)42(36)5)30-10-8-7-9-11-30/h7-13,23-26,39H,6,14-22H2,1-5H3,(H,41,47)
• InChIKey: ARVBOKUHWVSYGW-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.85
LogP ≤ 5	5.92
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-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide?

The IUPAC name of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide (CID 91276920) is 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide.

What is the SMILES notation for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide?

The canonical SMILES for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide is CCCOC(c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc(C)n2C)ccc1N1CCN(c2cc(C)cc(C)n2)CC1)N1CCOCC1.

What is the InChIKey of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide?

The InChIKey is ARVBOKUHWVSYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O4/c1-6-20-49-39(45-18-21-48-22-19-45)33-26-31(12-13-34(33)43-14-16-44(17-15-43)35-24-27(2)23-28(3)40-35)41-38(47)37(46)36-32(25-29(4)42(36)5)30-10-8-7-9-11-30/h7-13,23-26,39H,6,14-22H2,1-5H3,(H,41,47).

What are the key properties of 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide?

2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide has a molecular weight of 664.85 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-[morpholin-4-yl(propoxy)methyl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 91276920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).