2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide

C29H30N6O3 — CID 137159615

IUPAC2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3n[nH]c(C=Cc4ccccc4)c23)CC1
InChIInChI=1S/C29H30N6O3/c1-33(2)26(37)19-34-14-16-35(17-15-34)29(38)23-18-25(21-9-11-22(36)12-10-21)30-28-27(23)24(31-32-28)13-8-20-6-4-3-5-7-20/h3-13,18,36H,14-17,19H2,1-2H3,(H,30,31,32)
InChIKeyZHSUFJIHGMNKHV-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.35
Rot. Bonds6

About 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 137159615) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID137159615
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Name2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3n[nH]c(C=Cc4ccccc4)c23)CC1
InChIInChI=1S/C29H30N6O3/c1-33(2)26(37)19-34-14-16-35(17-15-34)29(38)23-18-25(21-9-11-22(36)12-10-21)30-28-27(23)24(31-32-28)13-8-20-6-4-3-5-7-20/h3-13,18,36H,14-17,19H2,1-2H3,(H,30,31,32)
InChIKeyZHSUFJIHGMNKHV-UHFFFAOYSA-N
XLogP3.35
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 137046294
4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazine-1-carboxylic acid
CID 137071534
[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 137092113
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]acetamide
CID 46653075
[6-(4-hydroxyphenyl)-3-[2-(3-methylsulfonylphenyl)ethenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 137031822
N,N-dimethyl-2-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 38417891
[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 137161460
1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one
CID 159814676
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone
CID 136508011
(4-cyclopropylpiperazin-1-yl)-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridin-4-yl]methanone
CID 159548178
[6-(4-methylphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperidin-1-ylmethanone
CID 20939583
(3-aminoazetidin-1-yl)-[3-ethyl-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508070

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 137159615) is 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3n[nH]c(C=Cc4ccccc4)c23)CC1.
What is the InChIKey of 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is ZHSUFJIHGMNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-33(2)26(37)19-34-14-16-35(17-15-34)29(38)23-18-25(21-9-11-22(36)12-10-21)30-28-27(23)24(31-32-28)13-8-20-6-4-3-5-7-20/h3-13,18,36H,14-17,19H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 510.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 137159615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).