(E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one

C44H58N4O4 — CID 171086692

About (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one

(E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one (PubChem CID 171086692) has the molecular formula C44H58N4O4 and a molecular weight of 706.97 g/mol. Its IUPAC name is (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one
• PubChem CID: 171086692
• Molecular Formula: C44H58N4O4
• Molecular Weight: 706.97 g/mol
• Exact Mass: 706.45
• IUPAC Name: (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one
• SMILES: C#C/C(=C\C(C)(C)C)C(=O)N1CCc2c(CN3CCN(Cc4c(OC)cc(/C(=C/N(C)C=C=O)C(C)=C(C)C)cc4OC)CC3C)cccc2C1C
• InChI: InChI=1S/C44H58N4O4/c1-13-34(25-44(7,8)9)43(50)48-18-17-38-35(15-14-16-37(38)33(48)6)27-47-20-19-46(26-31(47)4)29-40-41(51-11)23-36(24-42(40)52-12)39(32(5)30(2)3)28-45(10)21-22-49/h1,14-16,21,23-25,28,31,33H,17-20,26-27,29H2,2-12H3/b34-25+,39-28+
• InChIKey: XYTRMNVDRGEGTD-RYOQKTEXSA-N
• XLogP: 7.44
• TPSA: 65.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.97
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one?

The IUPAC name of (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one (CID 171086692) is (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one.

What is the SMILES notation for (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one?

The canonical SMILES for (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one is C#C/C(=C\C(C)(C)C)C(=O)N1CCc2c(CN3CCN(Cc4c(OC)cc(/C(=C/N(C)C=C=O)C(C)=C(C)C)cc4OC)CC3C)cccc2C1C.

What is the InChIKey of (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one?

The InChIKey is XYTRMNVDRGEGTD-RYOQKTEXSA-N. The full InChI is InChI=1S/C44H58N4O4/c1-13-34(25-44(7,8)9)43(50)48-18-17-38-35(15-14-16-37(38)33(48)6)27-47-20-19-46(26-31(47)4)29-40-41(51-11)23-36(24-42(40)52-12)39(32(5)30(2)3)28-45(10)21-22-49/h1,14-16,21,23-25,28,31,33H,17-20,26-27,29H2,2-12H3/b34-25+,39-28+.

What are the key properties of (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one?

(E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one has a molecular weight of 706.97 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[[4-[[4-[(1Z)-3,4-dimethyl-1-[methyl(2-oxoethenyl)amino]penta-1,3-dien-2-yl]-2,6-dimethoxyphenyl]methyl]-2-methylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethynyl-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 171086692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).