(1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C22H30N4O — CID 46999935

IUPAC(1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESO[C@@]1(CNCCc2nccc(-c3ccccc3)n2)CCCN2CCCC[C@@H]21
InChIInChI=1S/C22H30N4O/c27-22(12-6-16-26-15-5-4-9-20(22)26)17-23-13-11-21-24-14-10-19(25-21)18-7-2-1-3-8-18/h1-3,7-8,10,14,20,23,27H,4-6,9,11-13,15-17H2/t20-,22-/m1/s1
InChIKeyIYHSDVNMVQFJCB-IFMALSPDSA-N
MW366.51 g/mol
LogP2.66
Rot. Bonds6

About (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46999935) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46999935
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESO[C@@]1(CNCCc2nccc(-c3ccccc3)n2)CCCN2CCCC[C@@H]21
InChIInChI=1S/C22H30N4O/c27-22(12-6-16-26-15-5-4-9-20(22)26)17-23-13-11-21-24-14-10-19(25-21)18-7-2-1-3-8-18/h1-3,7-8,10,14,20,23,27H,4-6,9,11-13,15-17H2/t20-,22-/m1/s1
InChIKeyIYHSDVNMVQFJCB-IFMALSPDSA-N
XLogP2.66
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46999935) is (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is O[C@@]1(CNCCc2nccc(-c3ccccc3)n2)CCCN2CCCC[C@@H]21.
What is the InChIKey of (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is IYHSDVNMVQFJCB-IFMALSPDSA-N. The full InChI is InChI=1S/C22H30N4O/c27-22(12-6-16-26-15-5-4-9-20(22)26)17-23-13-11-21-24-14-10-19(25-21)18-7-2-1-3-8-18/h1-3,7-8,10,14,20,23,27H,4-6,9,11-13,15-17H2/t20-,22-/m1/s1.
What are the key properties of (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 366.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[2-(4-phenylpyrimidin-2-yl)ethylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46999935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).