[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone

C28H30N4O3 — CID 134024042

IUPAC[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc1OC
InChIInChI=1S/C28H30N4O3/c1-18(2)32-27-22(17-29-32)21(16-23(30-27)19-9-6-5-7-10-19)28(33)31-14-8-11-24(31)20-12-13-25(34-3)26(15-20)35-4/h5-7,9-10,12-13,15-18,24H,8,11,14H2,1-4H3
InChIKeyJHBUUEMWWAJNAT-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.67
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone

[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 134024042) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID134024042
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc1OC
InChIInChI=1S/C28H30N4O3/c1-18(2)32-27-22(17-29-32)21(16-23(30-27)19-9-6-5-7-10-19)28(33)31-14-8-11-24(31)20-12-13-25(34-3)26(15-20)35-4/h5-7,9-10,12-13,15-18,24H,8,11,14H2,1-4H3
InChIKeyJHBUUEMWWAJNAT-UHFFFAOYSA-N
XLogP5.67
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 51597301
(2R)-1-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120537313
2-[(2R)-1-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-2-yl]acetamide
CID 97211737
1-[6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355904
1-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidine-4-carboxamide
CID 32978575
(2,3-dimethylpiperazin-1-yl)-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 120572825
[3-(1-aminoethyl)piperidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 119594956
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
1-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)ethanone
CID 59373559
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30800134
(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112800014
(4-ethylpiperazin-1-yl)-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 78791094

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone (CID 134024042) is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone is COc1ccc(C2CCCN2C(=O)c2cc(-c3ccccc3)nc3c2cnn3C(C)C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is JHBUUEMWWAJNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-18(2)32-27-22(17-29-32)21(16-23(30-27)19-9-6-5-7-10-19)28(33)31-14-8-11-24(31)20-12-13-25(34-3)26(15-20)35-4/h5-7,9-10,12-13,15-18,24H,8,11,14H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone?
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 470.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 134024042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).