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

C22H22N2O6 — CID 3239391

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H22N2O6/c1-4-24-11-16(14-8-18(27-2)19(28-3)9-15(14)22(24)26)21(25)23-10-13-5-6-17-20(7-13)30-12-29-17/h5-9,11H,4,10,12H2,1-3H3,(H,23,25)
InChIKeyQTNJYUMLYBLDJE-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.70
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 3239391) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID3239391
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H22N2O6/c1-4-24-11-16(14-8-18(27-2)19(28-3)9-15(14)22(24)26)21(25)23-10-13-5-6-17-20(7-13)30-12-29-17/h5-9,11H,4,10,12H2,1-3H3,(H,23,25)
InChIKeyQTNJYUMLYBLDJE-UHFFFAOYSA-N
XLogP2.70
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.70
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)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 3239391) is N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is QTNJYUMLYBLDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-24-11-16(14-8-18(27-2)19(28-3)9-15(14)22(24)26)21(25)23-10-13-5-6-17-20(7-13)30-12-29-17/h5-9,11H,4,10,12H2,1-3H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.70, 6 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)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 3239391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).