2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide

C25H25N5O4 — CID 72725141

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIInChI=1S/C25H25N5O4/c1-33-22-7-15-5-6-30(12-16(15)8-23(22)34-2)13-24(31)28-17-3-4-21-19(9-17)20(25(32)29-21)10-18-11-26-14-27-18/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)/b20-10-
InChIKeyZDNTZQGZVGAPGQ-JMIUGGIZSA-N
MW459.51 g/mol
LogP2.92
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide (PubChem CID 72725141) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide
PubChem CID72725141
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2
InChIInChI=1S/C25H25N5O4/c1-33-22-7-15-5-6-30(12-16(15)8-23(22)34-2)13-24(31)28-17-3-4-21-19(9-17)20(25(32)29-21)10-18-11-26-14-27-18/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)/b20-10-
InChIKeyZDNTZQGZVGAPGQ-JMIUGGIZSA-N
XLogP2.92
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide (CID 72725141) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-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-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide is COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc3c(c1)/C(=C/c1cnc[nH]1)C(=O)N3)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide?
The InChIKey is ZDNTZQGZVGAPGQ-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-33-22-7-15-5-6-30(12-16(15)8-23(22)34-2)13-24(31)28-17-3-4-21-19(9-17)20(25(32)29-21)10-18-11-26-14-27-18/h3-4,7-11,14H,5-6,12-13H2,1-2H3,(H,26,27)(H,28,31)(H,29,32)/b20-10-.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide has a molecular weight of 459.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3Z)-3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]acetamide is sourced from PubChem (CID 72725141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).