(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol

C22H33N7O — CID 123133193

IUPAC(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCC[C@@](C)(O)C3)n2)cn1
InChIInChI=1S/C22H33N7O/c1-3-29-13-15(11-24-29)18-10-16-19(12-23-18)26-27-21(16)17-6-4-7-20(25-17)28-9-5-8-22(2,30)14-28/h4,6-7,11,13,16,18-19,21,23,26-27,30H,3,5,8-10,12,14H2,1-2H3/t16?,18?,19?,21?,22-/m1/s1
InChIKeySVILFBHZTGBGMU-MNAVCZCDSA-N
MW411.55 g/mol
LogP1.52
Rot. Bonds4

About (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol

(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol (PubChem CID 123133193) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol
PubChem CID123133193
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC Name(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCC[C@@](C)(O)C3)n2)cn1
InChIInChI=1S/C22H33N7O/c1-3-29-13-15(11-24-29)18-10-16-19(12-23-18)26-27-21(16)17-6-4-7-20(25-17)28-9-5-8-22(2,30)14-28/h4,6-7,11,13,16,18-19,21,23,26-27,30H,3,5,8-10,12,14H2,1-2H3/t16?,18?,19?,21?,22-/m1/s1
InChIKeySVILFBHZTGBGMU-MNAVCZCDSA-N
XLogP1.52
TPSA90.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol (CID 123133193) is (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol is CCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCC[C@@](C)(O)C3)n2)cn1.
What is the InChIKey of (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol?
The InChIKey is SVILFBHZTGBGMU-MNAVCZCDSA-N. The full InChI is InChI=1S/C22H33N7O/c1-3-29-13-15(11-24-29)18-10-16-19(12-23-18)26-27-21(16)17-6-4-7-20(25-17)28-9-5-8-22(2,30)14-28/h4,6-7,11,13,16,18-19,21,23,26-27,30H,3,5,8-10,12,14H2,1-2H3/t16?,18?,19?,21?,22-/m1/s1.
What are the key properties of (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol?
(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol has a molecular weight of 411.55 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 123133193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).