4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one

C23H28N4O — CID 178119955

About 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one

4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one (PubChem CID 178119955) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one
• PubChem CID: 178119955
• Molecular Formula: C23H28N4O
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.23
• IUPAC Name: 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one
• SMILES: C=C/C=C\C1=C(C)CN(C2=CC(C3(c4nncn4C)CC(C)C3)=CCC2)C1=O
• InChI: InChI=1S/C23H28N4O/c1-5-6-10-20-17(3)14-27(21(20)28)19-9-7-8-18(11-19)23(12-16(2)13-23)22-25-24-15-26(22)4/h5-6,8,10-11,15-16H,1,7,9,12-14H2,2-4H3/b10-6-
• InChIKey: QOSCMOXFGBTQQM-POHAHGRESA-N
• XLogP: 3.99
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one?

The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one (CID 178119955) is 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one.

What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one?

The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one is C=C/C=C\C1=C(C)CN(C2=CC(C3(c4nncn4C)CC(C)C3)=CCC2)C1=O.

What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one?

The InChIKey is QOSCMOXFGBTQQM-POHAHGRESA-N. The full InChI is InChI=1S/C23H28N4O/c1-5-6-10-20-17(3)14-27(21(20)28)19-9-7-8-18(11-19)23(12-16(2)13-23)22-25-24-15-26(22)4/h5-6,8,10-11,15-16H,1,7,9,12-14H2,2-4H3/b10-6-.

What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one?

4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one has a molecular weight of 376.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z)-buta-1,3-dienyl]-3-methyl-1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]cyclohexa-1,3-dien-1-yl]-2H-pyrrol-5-one is sourced from PubChem (CID 178119955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).