N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

C20H24N6O3 — CID 69007295

IUPACN-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN(Cc1ccc[n+]([O-])c1)C(=O)c1cnc2[nH]ncc2c1NC1CCOCC1
InChIInChI=1S/C20H24N6O3/c1-2-25(12-14-4-3-7-26(28)13-14)20(27)17-10-21-19-16(11-22-24-19)18(17)23-15-5-8-29-9-6-15/h3-4,7,10-11,13,15H,2,5-6,8-9,12H2,1H3,(H2,21,22,23,24)
InChIKeyGRNZXLNILQSJNQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.84
Rot. Bonds6

About N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69007295) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69007295
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCN(Cc1ccc[n+]([O-])c1)C(=O)c1cnc2[nH]ncc2c1NC1CCOCC1
InChIInChI=1S/C20H24N6O3/c1-2-25(12-14-4-3-7-26(28)13-14)20(27)17-10-21-19-16(11-22-24-19)18(17)23-15-5-8-29-9-6-15/h3-4,7,10-11,13,15H,2,5-6,8-9,12H2,1H3,(H2,21,22,23,24)
InChIKeyGRNZXLNILQSJNQ-UHFFFAOYSA-N
XLogP1.84
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69007295) is N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is CCN(Cc1ccc[n+]([O-])c1)C(=O)c1cnc2[nH]ncc2c1NC1CCOCC1.
What is the InChIKey of N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is GRNZXLNILQSJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-2-25(12-14-4-3-7-26(28)13-14)20(27)17-10-21-19-16(11-22-24-19)18(17)23-15-5-8-29-9-6-15/h3-4,7,10-11,13,15H,2,5-6,8-9,12H2,1H3,(H2,21,22,23,24).
What are the key properties of N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide?
N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxan-4-ylamino)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69007295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).