3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C25H22N2O5 — CID 139511542

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1cc(N2C(=O)c3ccccc3C(C(=O)O)C2c2ccc3c(c2)OCCO3)cc(C)n1
InChIInChI=1S/C25H22N2O5/c1-14-11-17(12-15(2)26-14)27-23(16-7-8-20-21(13-16)32-10-9-31-20)22(25(29)30)18-5-3-4-6-19(18)24(27)28/h3-8,11-13,22-23H,9-10H2,1-2H3,(H,29,30)
InChIKeyGZHYUJCRGGFUSF-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.04
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511542) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139511542
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1cc(N2C(=O)c3ccccc3C(C(=O)O)C2c2ccc3c(c2)OCCO3)cc(C)n1
InChIInChI=1S/C25H22N2O5/c1-14-11-17(12-15(2)26-14)27-23(16-7-8-20-21(13-16)32-10-9-31-20)22(25(29)30)18-5-3-4-6-19(18)24(27)28/h3-8,11-13,22-23H,9-10H2,1-2H3,(H,29,30)
InChIKeyGZHYUJCRGGFUSF-UHFFFAOYSA-N
XLogP4.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511542) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cc1cc(N2C(=O)c3ccccc3C(C(=O)O)C2c2ccc3c(c2)OCCO3)cc(C)n1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is GZHYUJCRGGFUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-14-11-17(12-15(2)26-14)27-23(16-7-8-20-21(13-16)32-10-9-31-20)22(25(29)30)18-5-3-4-6-19(18)24(27)28/h3-8,11-13,22-23H,9-10H2,1-2H3,(H,29,30).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,6-dimethyl-4-pyridinyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).