2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide

C26H27N5O4 — CID 72725140

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1nccn1C)C(=O)N3)CC2
InChIInChI=1S/C26H27N5O4/c1-30-9-7-27-24(30)13-20-19-12-18(4-5-21(19)29-26(20)33)28-25(32)15-31-8-6-16-10-22(34-2)23(35-3)11-17(16)14-31/h4-5,7,9-13H,6,8,14-15H2,1-3H3,(H,28,32)(H,29,33)/b20-13+
InChIKeyUXBRVJKDXOQYFD-DEDYPNTBSA-N
MW473.53 g/mol
LogP2.93
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide (PubChem CID 72725140) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide
PubChem CID72725140
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1nccn1C)C(=O)N3)CC2
InChIInChI=1S/C26H27N5O4/c1-30-9-7-27-24(30)13-20-19-12-18(4-5-21(19)29-26(20)33)28-25(32)15-31-8-6-16-10-22(34-2)23(35-3)11-17(16)14-31/h4-5,7,9-13H,6,8,14-15H2,1-3H3,(H,28,32)(H,29,33)/b20-13+
InChIKeyUXBRVJKDXOQYFD-DEDYPNTBSA-N
XLogP2.93
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide (CID 72725140) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide is COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C\c1nccn1C)C(=O)N3)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide?
The InChIKey is UXBRVJKDXOQYFD-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-30-9-7-27-24(30)13-20-19-12-18(4-5-21(19)29-26(20)33)28-25(32)15-31-8-6-16-10-22(34-2)23(35-3)11-17(16)14-31/h4-5,7,9-13H,6,8,14-15H2,1-3H3,(H,28,32)(H,29,33)/b20-13+.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide has a molecular weight of 473.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]acetamide is sourced from PubChem (CID 72725140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).