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

C35H41N5O3 — CID 66915004

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

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide (PubChem CID 66915004) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide
• PubChem CID: 66915004
• Molecular Formula: C35H41N5O3
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.32
• IUPAC Name: N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide
• SMILES: CCOCCCn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1
• InChI: InChI=1S/C35H41N5O3/c1-5-43-21-9-16-40-27(4)24-31(28-10-7-6-8-11-28)33(40)34(41)35(42)37-29-12-14-30(15-13-29)38-17-19-39(20-18-38)32-23-25(2)22-26(3)36-32/h6-8,10-15,22-24H,5,9,16-21H2,1-4H3,(H,37,42)
• InChIKey: GYXAHESIJARWQD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide (CID 66915004) is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide.

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

The canonical SMILES for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide is CCOCCCn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1.

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

The InChIKey is GYXAHESIJARWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3/c1-5-43-21-9-16-40-27(4)24-31(28-10-7-6-8-11-28)33(40)34(41)35(42)37-29-12-14-30(15-13-29)38-17-19-39(20-18-38)32-23-25(2)22-26(3)36-32/h6-8,10-15,22-24H,5,9,16-21H2,1-4H3,(H,37,42).

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

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide has a molecular weight of 579.75 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 66915004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).