[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C22H26N4O3 — CID 46514691

IUPAC[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
InChIInChI=1S/C22H26N4O3/c1-13-11-17(20-14(2)24-25(3)21(20)23-13)22(27)26-10-6-7-18(26)16-9-8-15(28-4)12-19(16)29-5/h8-9,11-12,18H,6-7,10H2,1-5H3
InChIKeyCESRNGRNXBKVSW-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.58
Rot. Bonds4

About [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 46514691) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID46514691
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1
InChIInChI=1S/C22H26N4O3/c1-13-11-17(20-14(2)24-25(3)21(20)23-13)22(27)26-10-6-7-18(26)16-9-8-15(28-4)12-19(16)29-5/h8-9,11-12,18H,6-7,10H2,1-5H3
InChIKeyCESRNGRNXBKVSW-UHFFFAOYSA-N
XLogP3.58
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 92626793
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95309286
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazol-5-yl]methanone
CID 78879259
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46493324
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 94461388
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 43018862
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95280694
6-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 42941421

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 46514691) is [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is COc1ccc(C2CCCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is CESRNGRNXBKVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-11-17(20-14(2)24-25(3)21(20)23-13)22(27)26-10-6-7-18(26)16-9-8-15(28-4)12-19(16)29-5/h8-9,11-12,18H,6-7,10H2,1-5H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 46514691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).