2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide

C16H15N4O4+ — CID 177232998

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)Nc1n[nH]c2c[n+](O)ccc12
InChIInChI=1S/C16H14N4O4/c21-15(8-10-1-2-13-14(7-10)24-6-5-23-13)17-16-11-3-4-20(22)9-12(11)18-19-16/h1-4,7,9,22H,5-6,8H2,(H,17,21)/p+1
InChIKeyOMAXYJMDENNPGS-UHFFFAOYSA-O
MW327.32 g/mol
LogP1.04
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide (PubChem CID 177232998) has the molecular formula C16H15N4O4+ and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide
PubChem CID177232998
Molecular FormulaC16H15N4O4+
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)OCCO2)Nc1n[nH]c2c[n+](O)ccc12
InChIInChI=1S/C16H14N4O4/c21-15(8-10-1-2-13-14(7-10)24-6-5-23-13)17-16-11-3-4-20(22)9-12(11)18-19-16/h1-4,7,9,22H,5-6,8H2,(H,17,21)/p+1
InChIKeyOMAXYJMDENNPGS-UHFFFAOYSA-O
XLogP1.04
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-5-yl]carbamic acid
CID 177233031
N-(6-cyclopropyl-1H-indazol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 177233128
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[5-(2-phenylethyl)-1H-indazol-3-yl]acetamide
CID 177233021
N-(5-cyclopropyl-1H-indazol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 177233134
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-6-yl]-3-methylbutanamide
CID 177233337
N-(5-chloro-1H-indazol-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 177233091
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-6-yl]-3-methylbutanamide;ethane
CID 177233360
N-(7-chloro-1H-indazol-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 177233484
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1,3,5-triazin-2-yloxy)-1H-indazol-3-yl]acetamide
CID 177233030
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-[3-(dimethylamino)phenyl]-1H-indazol-3-yl]acetamide
CID 177233153
benzyl N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-1H-indazol-5-yl]carbamate
CID 177233354
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(oxolan-3-ylsulfonylamino)-1H-indazol-3-yl]acetamide
CID 177233438

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide (CID 177232998) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide is O=C(Cc1ccc2c(c1)OCCO2)Nc1n[nH]c2c[n+](O)ccc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide?
The InChIKey is OMAXYJMDENNPGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N4O4/c21-15(8-10-1-2-13-14(7-10)24-6-5-23-13)17-16-11-3-4-20(22)9-12(11)18-19-16/h1-4,7,9,22H,5-6,8H2,(H,17,21)/p+1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide has a molecular weight of 327.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(6-hydroxy-1H-pyrazolo[5,4-c]pyridin-6-ium-3-yl)acetamide is sourced from PubChem (CID 177232998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).