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

C21H30N4O — CID 46983982

IUPAC(1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCc1nccn1-c1ccccc1CNC[C@]1(O)CCCN2CCCC[C@@H]21
InChIInChI=1S/C21H30N4O/c1-17-23-11-14-25(17)19-8-3-2-7-18(19)15-22-16-21(26)10-6-13-24-12-5-4-9-20(21)24/h2-3,7-8,11,14,20,22,26H,4-6,9-10,12-13,15-16H2,1H3/t20-,21-/m1/s1
InChIKeyFYAQTWPRVOSODZ-NHCUHLMSSA-N
MW354.50 g/mol
LogP2.65
Rot. Bonds5

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

(1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46983982) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46983982
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCc1nccn1-c1ccccc1CNC[C@]1(O)CCCN2CCCC[C@@H]21
InChIInChI=1S/C21H30N4O/c1-17-23-11-14-25(17)19-8-3-2-7-18(19)15-22-16-21(26)10-6-13-24-12-5-4-9-20(21)24/h2-3,7-8,11,14,20,22,26H,4-6,9-10,12-13,15-16H2,1H3/t20-,21-/m1/s1
InChIKeyFYAQTWPRVOSODZ-NHCUHLMSSA-N
XLogP2.65
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.65
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-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46983982) is (1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is Cc1nccn1-c1ccccc1CNC[C@]1(O)CCCN2CCCC[C@@H]21.
What is the InChIKey of (1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is FYAQTWPRVOSODZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17-23-11-14-25(17)19-8-3-2-7-18(19)15-22-16-21(26)10-6-13-24-12-5-4-9-20(21)24/h2-3,7-8,11,14,20,22,26H,4-6,9-10,12-13,15-16H2,1H3/t20-,21-/m1/s1.
What are the key properties of (1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[[2-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 354.50 g/mol, XLogP of 2.65, 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-(2-methylimidazol-1-yl)phenyl]methylamino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46983982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).