N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H25N3O6 — CID 3241016

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O
InChIInChI=1S/C26H25N3O6/c1-29-24(15-5-4-8-27-14-15)23(17-12-20(32-2)21(33-3)13-18(17)26(29)31)25(30)28-16-6-7-19-22(11-16)35-10-9-34-19/h4-8,11-14,23-24H,9-10H2,1-3H3,(H,28,30)
InChIKeyKHRYCVGPQFKQAY-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.42
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3241016) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3241016
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O
InChIInChI=1S/C26H25N3O6/c1-29-24(15-5-4-8-27-14-15)23(17-12-20(32-2)21(33-3)13-18(17)26(29)31)25(30)28-16-6-7-19-22(11-16)35-10-9-34-19/h4-8,11-14,23-24H,9-10H2,1-3H3,(H,28,30)
InChIKeyKHRYCVGPQFKQAY-UHFFFAOYSA-N
XLogP3.42
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.42
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)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 3241016) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is KHRYCVGPQFKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-29-24(15-5-4-8-27-14-15)23(17-12-20(32-2)21(33-3)13-18(17)26(29)31)25(30)28-16-6-7-19-22(11-16)35-10-9-34-19/h4-8,11-14,23-24H,9-10H2,1-3H3,(H,28,30).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 3.42, 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)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3241016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).