(3S)-1-[3-ethenyl-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-amine

C22H32N8 — CID 123133164

IUPAC(3S)-1-[3-ethenyl-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-amine
SMILESC=Cc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1CCC[C@H](N)C1
InChIInChI=1S/C22H32N8/c1-3-14-6-7-18(26-22(14)30-8-4-5-16(23)13-30)21-17-9-19(15-10-25-29(2)12-15)24-11-20(17)27-28-21/h3,6-7,10,12,16-17,19-21,24,27-28H,1,4-5,8-9,11,13,23H2,2H3/t16-,17?,19?,20?,21?/m0/s1
InChIKeyPWGHBBFMPUXNJG-YLYLWOGYSA-N
MW408.55 g/mol
LogP1.25
Rot. Bonds4

About (3S)-1-[3-ethenyl-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-amine

(3S)-1-[3-ethenyl-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-amine (PubChem CID 123133164) has the molecular formula C22H32N8 and a molecular weight of 408.55 g/mol. Its IUPAC name is (3S)-1-[3-ethenyl-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-amine.

Molecular Properties

Compound Name(3S)-1-[3-ethenyl-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-amine
PubChem CID123133164
Molecular FormulaC22H32N8
Molecular Weight408.55 g/mol
Exact Mass408.27
IUPAC Name(3S)-1-[3-ethenyl-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-amine
SMILESC=Cc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1CCC[C@H](N)C1
InChIInChI=1S/C22H32N8/c1-3-14-6-7-18(26-22(14)30-8-4-5-16(23)13-30)21-17-9-19(15-10-25-29(2)12-15)24-11-20(17)27-28-21/h3,6-7,10,12,16-17,19-21,24,27-28H,1,4-5,8-9,11,13,23H2,2H3/t16-,17?,19?,20?,21?/m0/s1
InChIKeyPWGHBBFMPUXNJG-YLYLWOGYSA-N
XLogP1.25
TPSA96.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[3-ethenyl-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-amine with MolForge

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Launch Full Analysis

Related Compounds

(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]-3-methyl-2-pyridinyl]piperidin-3-amine
CID 123133183
(3R)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-amine
CID 123133080
1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine
CID 78054581
4-N-[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]cyclohexane-1,4-diamine
CID 123133049
(3S)-1-[3-methyl-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 123133106
(3R)-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 123133171
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 123133101
(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine
CID 123132998
2-[(3R)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]ethanamine
CID 123133038
4-fluoro-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-ol
CID 123133178
1-methyl-4-[3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-2-one
CID 78054493
5-(5-methylsulfonyl-3-pyridinyl)-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054595

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-ethenyl-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-amine?
The IUPAC name of (3S)-1-[3-ethenyl-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-amine (CID 123133164) is (3S)-1-[3-ethenyl-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-amine.
What is the SMILES notation for (3S)-1-[3-ethenyl-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-amine?
The canonical SMILES for (3S)-1-[3-ethenyl-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-amine is C=Cc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1CCC[C@H](N)C1.
What is the InChIKey of (3S)-1-[3-ethenyl-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-amine?
The InChIKey is PWGHBBFMPUXNJG-YLYLWOGYSA-N. The full InChI is InChI=1S/C22H32N8/c1-3-14-6-7-18(26-22(14)30-8-4-5-16(23)13-30)21-17-9-19(15-10-25-29(2)12-15)24-11-20(17)27-28-21/h3,6-7,10,12,16-17,19-21,24,27-28H,1,4-5,8-9,11,13,23H2,2H3/t16-,17?,19?,20?,21?/m0/s1.
What are the key properties of (3S)-1-[3-ethenyl-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-amine?
(3S)-1-[3-ethenyl-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-amine has a molecular weight of 408.55 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-ethenyl-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-amine is sourced from PubChem (CID 123133164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).