N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide

C30H36N6O2 — CID 163960522

About N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 163960522) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide
• PubChem CID: 163960522
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C3=CC=CC(C)C3)cnc(NCCC3=CCC(C)C=C3)c2=O)cc1
• InChI: InChI=1S/C30H36N6O2/c1-20-6-8-22(9-7-20)14-15-33-29-30(38)36(26(18-35-29)25-5-3-4-21(2)16-25)19-27(37)34-17-23-10-12-24(13-11-23)28(31)32/h3-6,8-13,18,20-21H,7,14-17,19H2,1-2H3,(H3,31,32)(H,33,35)(H,34,37)
• InChIKey: SHAHFSYPYBSEBV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 125.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide (CID 163960522) is N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C3=CC=CC(C)C3)cnc(NCCC3=CCC(C)C=C3)c2=O)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?

The InChIKey is SHAHFSYPYBSEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-20-6-8-22(9-7-20)14-15-33-29-30(38)36(26(18-35-29)25-5-3-4-21(2)16-25)19-27(37)34-17-23-10-12-24(13-11-23)28(31)32/h3-6,8-13,18,20-21H,7,14-17,19H2,1-2H3,(H3,31,32)(H,33,35)(H,34,37).

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide?

N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 512.66 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(5-methylcyclohexa-1,3-dien-1-yl)-3-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethylamino]-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 163960522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).