N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C28H28N2O6 — CID 5224943

IUPACN,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cn(-c3ccc(OCC)cc3)c(=O)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C28H28N2O6/c1-5-35-20-11-7-18(8-12-20)29-27(31)24-17-30(19-9-13-21(14-10-19)36-6-2)28(32)23-16-26(34-4)25(33-3)15-22(23)24/h7-17H,5-6H2,1-4H3,(H,29,31)
InChIKeyGXWUTYBZFDUTSQ-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.06
Rot. Bonds9

About N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 5224943) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID5224943
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC NameN,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2cn(-c3ccc(OCC)cc3)c(=O)c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C28H28N2O6/c1-5-35-20-11-7-18(8-12-20)29-27(31)24-17-30(19-9-13-21(14-10-19)36-6-2)28(32)23-16-26(34-4)25(33-3)15-22(23)24/h7-17H,5-6H2,1-4H3,(H,29,31)
InChIKeyGXWUTYBZFDUTSQ-UHFFFAOYSA-N
XLogP5.06
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 5224943) is N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCOc1ccc(NC(=O)c2cn(-c3ccc(OCC)cc3)c(=O)c3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is GXWUTYBZFDUTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-5-35-20-11-7-18(8-12-20)29-27(31)24-17-30(19-9-13-21(14-10-19)36-6-2)28(32)23-16-26(34-4)25(33-3)15-22(23)24/h7-17H,5-6H2,1-4H3,(H,29,31).
What are the key properties of N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-bis(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 5224943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).