1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate

C32H42N2O3 — CID 146341296

About 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate

1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146341296) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 146341296
• Molecular Formula: C32H42N2O3
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32
• IUPAC Name: 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: C=C(C)/C(=C\C(=C)c1ccc2c(c1)N(C(=O)OC(C)C1=CC=C(C)CCC1)CC(C)N2C(C)=O)CCC
• InChI: InChI=1S/C32H42N2O3/c1-9-11-28(21(2)3)18-23(5)29-16-17-30-31(19-29)33(20-24(6)34(30)26(8)35)32(36)37-25(7)27-13-10-12-22(4)14-15-27/h14-19,24-25H,2,5,9-13,20H2,1,3-4,6-8H3/b28-18-
• InChIKey: QTTGVUKXEZGSLA-VEILYXNESA-N
• XLogP: 8.15
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 146341296) is 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate is C=C(C)/C(=C\C(=C)c1ccc2c(c1)N(C(=O)OC(C)C1=CC=C(C)CCC1)CC(C)N2C(C)=O)CCC.

What is the InChIKey of 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is QTTGVUKXEZGSLA-VEILYXNESA-N. The full InChI is InChI=1S/C32H42N2O3/c1-9-11-28(21(2)3)18-23(5)29-16-17-30-31(19-29)33(20-24(6)34(30)26(8)35)32(36)37-25(7)27-13-10-12-22(4)14-15-27/h14-19,24-25H,2,5,9-13,20H2,1,3-4,6-8H3/b28-18-.

What are the key properties of 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?

1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 502.70 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylcyclohepta-1,3-dien-1-yl)ethyl 4-acetyl-3-methyl-7-[(3Z)-4-prop-1-en-2-ylhepta-1,3-dien-2-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146341296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).