N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

C22H22N2O6 — CID 5308052

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H22N2O6/c1-4-24-12-16(14-10-18(27-2)19(28-3)11-15(14)22(24)26)21(25)23-13-5-6-17-20(9-13)30-8-7-29-17/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,25)
InChIKeyJOGUVJANXMPQPS-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.06
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 5308052) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
PubChem CID5308052
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C22H22N2O6/c1-4-24-12-16(14-10-18(27-2)19(28-3)11-15(14)22(24)26)21(25)23-13-5-6-17-20(9-13)30-8-7-29-17/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,25)
InChIKeyJOGUVJANXMPQPS-UHFFFAOYSA-N
XLogP3.06
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide (CID 5308052) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is CCn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is JOGUVJANXMPQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-4-24-12-16(14-10-18(27-2)19(28-3)11-15(14)22(24)26)21(25)23-13-5-6-17-20(9-13)30-8-7-29-17/h5-6,9-12H,4,7-8H2,1-3H3,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 5308052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).