[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C24H28N6O4S — CID 148643270

IUPAC[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)c2c(C)nn(C)c2n1
InChIInChI=1S/C24H28N6O4S/c1-14-11-18(20-15(2)27-29(3)23(20)26-14)24(31)30-10-5-4-8-17(30)12-34-19-9-6-7-16-13-35(32,33)28-22(25)21(16)19/h6-7,9,11,17H,4-5,8,10,12-13H2,1-3H3,(H2,25,28)/t17-/m1/s1
InChIKeyNKLLUTZRXQNSJX-QGZVFWFLSA-N
MW496.59 g/mol
LogP2.21
Rot. Bonds4

About [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 148643270) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID148643270
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)c2c(C)nn(C)c2n1
InChIInChI=1S/C24H28N6O4S/c1-14-11-18(20-15(2)27-29(3)23(20)26-14)24(31)30-10-5-4-8-17(30)12-34-19-9-6-7-16-13-35(32,33)28-22(25)21(16)19/h6-7,9,11,17H,4-5,8,10,12-13H2,1-3H3,(H2,25,28)/t17-/m1/s1
InChIKeyNKLLUTZRXQNSJX-QGZVFWFLSA-N
XLogP2.21
TPSA132.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone with MolForge

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Related Compounds

1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-methoxybenzyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047237
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-methoxybenzyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047325
(1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(4-methylpiperazin-1-yl)methanone
CID 44047531
(1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(4-ethylpiperazin-1-yl)methanone
CID 44047532
1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(4-methoxyphenyl)-N-(1-methoxypropan-2-yl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047554
1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(3-methoxyphenyl)-3-methyl-N-((tetrahydrofuran-2-yl)methyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048186
1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048190
N-cyclopropyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048208
N-(3-(dimethylamino)propyl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-6-(3-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44048250
[6-(2-Methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-morpholin-4-ylmethanone
CID 134789967
[6-(2-Methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 134795561
[6-(3-Methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]-morpholin-4-ylmethanone
CID 134801381

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 148643270) is [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is Cc1cc(C(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)c2c(C)nn(C)c2n1.
What is the InChIKey of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is NKLLUTZRXQNSJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-14-11-18(20-15(2)27-29(3)23(20)26-14)24(31)30-10-5-4-8-17(30)12-34-19-9-6-7-16-13-35(32,33)28-22(25)21(16)19/h6-7,9,11,17H,4-5,8,10,12-13H2,1-3H3,(H2,25,28)/t17-/m1/s1.
What are the key properties of [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 496.59 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 148643270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).