N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H24N2O5 — CID 4677303

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H24N2O5/c1-28-24(16-7-10-18(31-2)11-8-16)23(19-5-3-4-6-20(19)26(28)30)25(29)27-17-9-12-21-22(15-17)33-14-13-32-21/h3-12,15,23-24H,13-14H2,1-2H3,(H,27,29)
InChIKeySMHZNGWQWIMYKF-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.02
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4677303) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4677303
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H24N2O5/c1-28-24(16-7-10-18(31-2)11-8-16)23(19-5-3-4-6-20(19)26(28)30)25(29)27-17-9-12-21-22(15-17)33-14-13-32-21/h3-12,15,23-24H,13-14H2,1-2H3,(H,27,29)
InChIKeySMHZNGWQWIMYKF-UHFFFAOYSA-N
XLogP4.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4677303) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is SMHZNGWQWIMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-28-24(16-7-10-18(31-2)11-8-16)23(19-5-3-4-6-20(19)26(28)30)25(29)27-17-9-12-21-22(15-17)33-14-13-32-21/h3-12,15,23-24H,13-14H2,1-2H3,(H,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4677303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).