(1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C20H28N4O — CID 46988214

IUPAC(1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESO[C@@]1(CNCc2ccccc2-n2cccn2)CCCN2CCCC[C@@H]21
InChIInChI=1S/C20H28N4O/c25-20(10-5-13-23-12-4-3-9-19(20)23)16-21-15-17-7-1-2-8-18(17)24-14-6-11-22-24/h1-2,6-8,11,14,19,21,25H,3-5,9-10,12-13,15-16H2/t19-,20-/m1/s1
InChIKeyWXVAARRQALIVOT-WOJBJXKFSA-N
MW340.47 g/mol
LogP2.34
Rot. Bonds5

About (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46988214) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46988214
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESO[C@@]1(CNCc2ccccc2-n2cccn2)CCCN2CCCC[C@@H]21
InChIInChI=1S/C20H28N4O/c25-20(10-5-13-23-12-4-3-9-19(20)23)16-21-15-17-7-1-2-8-18(17)24-14-6-11-22-24/h1-2,6-8,11,14,19,21,25H,3-5,9-10,12-13,15-16H2/t19-,20-/m1/s1
InChIKeyWXVAARRQALIVOT-WOJBJXKFSA-N
XLogP2.34
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46988214) is (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is O[C@@]1(CNCc2ccccc2-n2cccn2)CCCN2CCCC[C@@H]21.
What is the InChIKey of (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is WXVAARRQALIVOT-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H28N4O/c25-20(10-5-13-23-12-4-3-9-19(20)23)16-21-15-17-7-1-2-8-18(17)24-14-6-11-22-24/h1-2,6-8,11,14,19,21,25H,3-5,9-10,12-13,15-16H2/t19-,20-/m1/s1.
What are the key properties of (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 340.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[(2-pyrazol-1-ylphenyl)methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46988214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).