3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane

C34H42N4O4 — CID 143540167

About 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane

3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane (PubChem CID 143540167) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane.

Molecular Properties

• Compound Name: 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane
• PubChem CID: 143540167
• Molecular Formula: C34H42N4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane
• SMILES: COC.COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1/C(=C/N)C1=CC=CC=CC1
• InChI: InChI=1S/C32H36N4O3.C2H6O/c1-39-22-21-36-30(28(23-33)24-11-5-2-3-6-12-24)29(26-15-9-10-16-27(26)31(36)37)32(38)35-19-17-34(18-20-35)25-13-7-4-8-14-25;1-3-2/h2-11,13-16,23,29-30H,12,17-22,33H2,1H3;1-2H3/b28-23+
• InChIKey: GJHFHKYCJDSGHH-XVBNZNTOSA-N
• XLogP: 4.14
• TPSA: 88.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane?

The IUPAC name of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane (CID 143540167) is 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane.

What is the SMILES notation for 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane?

The canonical SMILES for 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane is COC.COCCN1C(=O)c2ccccc2C(C(=O)N2CCN(c3ccccc3)CC2)C1/C(=C/N)C1=CC=CC=CC1.

What is the InChIKey of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane?

The InChIKey is GJHFHKYCJDSGHH-XVBNZNTOSA-N. The full InChI is InChI=1S/C32H36N4O3.C2H6O/c1-39-22-21-36-30(28(23-33)24-11-5-2-3-6-12-24)29(26-15-9-10-16-27(26)31(36)37)32(38)35-19-17-34(18-20-35)25-13-7-4-8-14-25;1-3-2/h2-11,13-16,23,29-30H,12,17-22,33H2,1H3;1-2H3/b28-23+;.

What are the key properties of 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane?

3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane has a molecular weight of 570.73 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-amino-1-cyclohepta-1,3,5-trien-1-ylethenyl]-2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one;methoxymethane is sourced from PubChem (CID 143540167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).