isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate

C27H20N2O5 — CID 53009067

IUPACisoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOc1cc2c(C(=O)Oc3ccc4cnccc4c3)cn(-c3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C27H20N2O5/c1-32-24-13-21-22(14-25(24)33-2)26(30)29(19-6-4-3-5-7-19)16-23(21)27(31)34-20-9-8-18-15-28-11-10-17(18)12-20/h3-16H,1-2H3
InChIKeyJKEYFKGBZWVNPF-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.78
Rot. Bonds5

About isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate

isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate (PubChem CID 53009067) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameisoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate
PubChem CID53009067
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Nameisoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOc1cc2c(C(=O)Oc3ccc4cnccc4c3)cn(-c3ccccc3)c(=O)c2cc1OC
InChIInChI=1S/C27H20N2O5/c1-32-24-13-21-22(14-25(24)33-2)26(30)29(19-6-4-3-5-7-19)16-23(21)27(31)34-20-9-8-18-15-28-11-10-17(18)12-20/h3-16H,1-2H3
InChIKeyJKEYFKGBZWVNPF-UHFFFAOYSA-N
XLogP4.78
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate?
The IUPAC name of isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate (CID 53009067) is isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate?
The canonical SMILES for isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate is COc1cc2c(C(=O)Oc3ccc4cnccc4c3)cn(-c3ccccc3)c(=O)c2cc1OC.
What is the InChIKey of isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate?
The InChIKey is JKEYFKGBZWVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-32-24-13-21-22(14-25(24)33-2)26(30)29(19-6-4-3-5-7-19)16-23(21)27(31)34-20-9-8-18-15-28-11-10-17(18)12-20/h3-16H,1-2H3.
What are the key properties of isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate?
isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-6-yl 6,7-dimethoxy-1-oxo-2-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 53009067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).