[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

C24H30N4O2 — CID 92626793

IUPAC[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCOc1cccc(CC[C@@H]2CCCCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c1
InChIInChI=1S/C24H30N4O2/c1-16-14-21(22-17(2)26-27(3)23(22)25-16)24(29)28-13-6-5-9-19(28)12-11-18-8-7-10-20(15-18)30-4/h7-8,10,14-15,19H,5-6,9,11-13H2,1-4H3/t19-/m0/s1
InChIKeyPMYLVWGNGQNVGE-IBGZPJMESA-N
MW406.53 g/mol
LogP4.22
Rot. Bonds5

About [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone

[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 92626793) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID92626793
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCOc1cccc(CC[C@@H]2CCCCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c1
InChIInChI=1S/C24H30N4O2/c1-16-14-21(22-17(2)26-27(3)23(22)25-16)24(29)28-13-6-5-9-19(28)12-11-18-8-7-10-20(15-18)30-4/h7-8,10,14-15,19H,5-6,9,11-13H2,1-4H3/t19-/m0/s1
InChIKeyPMYLVWGNGQNVGE-IBGZPJMESA-N
XLogP4.22
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 46514691
[2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 46977921
[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)methanone
CID 92626880
[(2R)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95280694
[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraen-6-yl)methanone
CID 55896888
[2-(aminomethyl)piperidin-1-yl]-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 119468131
[4-(2-phenylethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 24627504
2-(2-hydroxyethyl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 108901080
[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 51854336
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 155881579
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 95309286

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 92626793) is [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is COc1cccc(CC[C@@H]2CCCCN2C(=O)c2cc(C)nc3c2c(C)nn3C)c1.
What is the InChIKey of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is PMYLVWGNGQNVGE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16-14-21(22-17(2)26-27(3)23(22)25-16)24(29)28-13-6-5-9-19(28)12-11-18-8-7-10-20(15-18)30-4/h7-8,10,14-15,19H,5-6,9,11-13H2,1-4H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone?
[(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 406.53 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 92626793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).