(3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol

C21H31N7O — CID 123133170

IUPAC(3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
SMILESCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCC[C@](C)(O)C3)n2)cn1
InChIInChI=1S/C21H31N7O/c1-21(29)7-4-8-28(13-21)19-6-3-5-16(24-19)20-15-9-17(14-10-23-27(2)12-14)22-11-18(15)25-26-20/h3,5-6,10,12,15,17-18,20,22,25-26,29H,4,7-9,11,13H2,1-2H3/t15?,17?,18?,20?,21-/m0/s1
InChIKeyJSSMTVJAIUIBHM-HCYWZFAJSA-N
MW397.53 g/mol
LogP1.03
Rot. Bonds3

About (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol

(3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol (PubChem CID 123133170) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
PubChem CID123133170
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name(3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
SMILESCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCC[C@](C)(O)C3)n2)cn1
InChIInChI=1S/C21H31N7O/c1-21(29)7-4-8-28(13-21)19-6-3-5-16(24-19)20-15-9-17(14-10-23-27(2)12-14)22-11-18(15)25-26-20/h3,5-6,10,12,15,17-18,20,22,25-26,29H,4,7-9,11,13H2,1-2H3/t15?,17?,18?,20?,21-/m0/s1
InChIKeyJSSMTVJAIUIBHM-HCYWZFAJSA-N
XLogP1.03
TPSA90.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol (CID 123133170) is (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol is Cn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCC[C@](C)(O)C3)n2)cn1.
What is the InChIKey of (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
The InChIKey is JSSMTVJAIUIBHM-HCYWZFAJSA-N. The full InChI is InChI=1S/C21H31N7O/c1-21(29)7-4-8-28(13-21)19-6-3-5-16(24-19)20-15-9-17(14-10-23-27(2)12-14)22-11-18(15)25-26-20/h3,5-6,10,12,15,17-18,20,22,25-26,29H,4,7-9,11,13H2,1-2H3/t15?,17?,18?,20?,21-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol?
(3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol has a molecular weight of 397.53 g/mol, XLogP of 1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 123133170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).