N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

C24H26N2O6 — CID 3240305

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C24H26N2O6/c1-14(2)11-26-12-18(16-8-20(29-3)21(30-4)9-17(16)24(26)28)23(27)25-10-15-5-6-19-22(7-15)32-13-31-19/h5-9,12,14H,10-11,13H2,1-4H3,(H,25,27)
InChIKeyWFXURHYNDOFSJQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.33
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 3240305) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID3240305
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide
SMILESCOc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC
InChIInChI=1S/C24H26N2O6/c1-14(2)11-26-12-18(16-8-20(29-3)21(30-4)9-17(16)24(26)28)23(27)25-10-15-5-6-19-22(7-15)32-13-31-19/h5-9,12,14H,10-11,13H2,1-4H3,(H,25,27)
InChIKeyWFXURHYNDOFSJQ-UHFFFAOYSA-N
XLogP3.33
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide (CID 3240305) is N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is COc1cc2c(C(=O)NCc3ccc4c(c3)OCO4)cn(CC(C)C)c(=O)c2cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is WFXURHYNDOFSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-14(2)11-26-12-18(16-8-20(29-3)21(30-4)9-17(16)24(26)28)23(27)25-10-15-5-6-19-22(7-15)32-13-31-19/h5-9,12,14H,10-11,13H2,1-4H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 3240305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).