ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate

C34H37N5O4 — CID 66914978

About ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate

ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate (PubChem CID 66914978) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate
• PubChem CID: 66914978
• Molecular Formula: C34H37N5O4
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.28
• IUPAC Name: ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1
• InChI: InChI=1S/C34H37N5O4/c1-5-43-31(40)22-39-25(4)21-29(26-9-7-6-8-10-26)32(39)33(41)34(42)36-27-11-13-28(14-12-27)37-15-17-38(18-16-37)30-20-23(2)19-24(3)35-30/h6-14,19-21H,5,15-18,22H2,1-4H3,(H,36,42)
• InChIKey: IRIMGNMBSWGZCI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate (CID 66914978) is ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate is CCOC(=O)Cn1c(C)cc(-c2ccccc2)c1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1.

What is the InChIKey of ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate?

The InChIKey is IRIMGNMBSWGZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-5-43-31(40)22-39-25(4)21-29(26-9-7-6-8-10-26)32(39)33(41)34(42)36-27-11-13-28(14-12-27)37-15-17-38(18-16-37)30-20-23(2)19-24(3)35-30/h6-14,19-21H,5,15-18,22H2,1-4H3,(H,36,42).

What are the key properties of ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate?

ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate has a molecular weight of 579.70 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate is sourced from PubChem (CID 66914978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).