4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C23H21N3O5 — CID 135986496

IUPAC4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)CC3C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H21N3O5/c1-13-21-17(22(28)14-3-8-18-19(11-14)31-10-9-30-18)12-20(27)24-23(21)26(25-13)15-4-6-16(29-2)7-5-15/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyVHPYBNDLRRUXMF-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.27
Rot. Bonds4

About 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135986496) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135986496
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1ccc(-n2nc(C)c3c2NC(=O)CC3C(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H21N3O5/c1-13-21-17(22(28)14-3-8-18-19(11-14)31-10-9-30-18)12-20(27)24-23(21)26(25-13)15-4-6-16(29-2)7-5-15/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,27)
InChIKeyVHPYBNDLRRUXMF-UHFFFAOYSA-N
XLogP3.27
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 52941354
CID 52941354
CID 135857465
CID 135857465
CID 135907005
CID 135907005
CID 135907012
CID 135907012
CID 135908480
CID 135908480
CID 135653431
CID 135653431
CID 11553077
CID 11553077
CID 135652657
CID 135652657
CID 4652445
CID 4652445
CID 5295682
CID 5295682
CID 135551667
CID 135551667
CID 135652450
CID 135652450

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135986496) is 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1ccc(-n2nc(C)c3c2NC(=O)CC3C(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is VHPYBNDLRRUXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-21-17(22(28)14-3-8-18-19(11-14)31-10-9-30-18)12-20(27)24-23(21)26(25-13)15-4-6-16(29-2)7-5-15/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,27).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 419.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135986496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).