[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone

C28H28N6O3 — CID 55634917

IUPAC[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N4CCCC(c5nc6ccccc6[nH]5)C4)cnc32)c(OC)c1
InChIInChI=1S/C28H28N6O3/c1-36-22-10-9-18(25(13-22)37-2)17-34-27-20(15-30-34)12-21(14-29-27)28(35)33-11-5-6-19(16-33)26-31-23-7-3-4-8-24(23)32-26/h3-4,7-10,12-15,19H,5-6,11,16-17H2,1-2H3,(H,31,32)
InChIKeyFTKVRTAHTDMNDM-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.39
Rot. Bonds6

About [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone (PubChem CID 55634917) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
PubChem CID55634917
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
SMILESCOc1ccc(Cn2ncc3cc(C(=O)N4CCCC(c5nc6ccccc6[nH]5)C4)cnc32)c(OC)c1
InChIInChI=1S/C28H28N6O3/c1-36-22-10-9-18(25(13-22)37-2)17-34-27-20(15-30-34)12-21(14-29-27)28(35)33-11-5-6-19(16-33)26-31-23-7-3-4-8-24(23)32-26/h3-4,7-10,12-15,19H,5-6,11,16-17H2,1-2H3,(H,31,32)
InChIKeyFTKVRTAHTDMNDM-UHFFFAOYSA-N
XLogP4.39
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 51477839
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone
CID 124611573
[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78862511
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 42932458
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 110404095
[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51928971
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 42932428
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
2-[4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 42932459
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methanone
CID 42932415

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone (CID 55634917) is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone is COc1ccc(Cn2ncc3cc(C(=O)N4CCCC(c5nc6ccccc6[nH]5)C4)cnc32)c(OC)c1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
The InChIKey is FTKVRTAHTDMNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-36-22-10-9-18(25(13-22)37-2)17-34-27-20(15-30-34)12-21(14-29-27)28(35)33-11-5-6-19(16-33)26-31-23-7-3-4-8-24(23)32-26/h3-4,7-10,12-15,19H,5-6,11,16-17H2,1-2H3,(H,31,32).
What are the key properties of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone?
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone has a molecular weight of 496.57 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]methanone is sourced from PubChem (CID 55634917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).