(1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C19H32N4O2 — CID 46983849

IUPAC(1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESOC1(Cn2ccnc2)CCN(C[C@]2(O)CCCN3CCCC[C@@H]32)CC1
InChIInChI=1S/C19H32N4O2/c24-18(14-22-13-8-20-16-22)6-11-21(12-7-18)15-19(25)5-3-10-23-9-2-1-4-17(19)23/h8,13,16-17,24-25H,1-7,9-12,14-15H2/t17-,19-/m1/s1
InChIKeyFKFYXARBZZSOGV-IEBWSBKVSA-N
MW348.49 g/mol
LogP1.09
Rot. Bonds4

About (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46983849) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46983849
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESOC1(Cn2ccnc2)CCN(C[C@]2(O)CCCN3CCCC[C@@H]32)CC1
InChIInChI=1S/C19H32N4O2/c24-18(14-22-13-8-20-16-22)6-11-21(12-7-18)15-19(25)5-3-10-23-9-2-1-4-17(19)23/h8,13,16-17,24-25H,1-7,9-12,14-15H2/t17-,19-/m1/s1
InChIKeyFKFYXARBZZSOGV-IEBWSBKVSA-N
XLogP1.09
TPSA64.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46983849) is (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is OC1(Cn2ccnc2)CCN(C[C@]2(O)CCCN3CCCC[C@@H]32)CC1.
What is the InChIKey of (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is FKFYXARBZZSOGV-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H32N4O2/c24-18(14-22-13-8-20-16-22)6-11-21(12-7-18)15-19(25)5-3-10-23-9-2-1-4-17(19)23/h8,13,16-17,24-25H,1-7,9-12,14-15H2/t17-,19-/m1/s1.
What are the key properties of (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 348.49 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46983849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).