(1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C17H25N5 — CID 56750596

IUPAC(1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCn1ccnc1-c1nccn1C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H25N5/c1-20-11-7-18-16(20)17-19-8-12-22(17)13-14-5-4-10-21-9-3-2-6-15(14)21/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/t14-,15+/m0/s1
InChIKeyQYBMXIYAPIEMJQ-LSDHHAIUSA-N
MW299.42 g/mol
LogP2.55
Rot. Bonds3

About (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 56750596) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID56750596
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name(1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCn1ccnc1-c1nccn1C[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H25N5/c1-20-11-7-18-16(20)17-19-8-12-22(17)13-14-5-4-10-21-9-3-2-6-15(14)21/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/t14-,15+/m0/s1
InChIKeyQYBMXIYAPIEMJQ-LSDHHAIUSA-N
XLogP2.55
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 56750596) is (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Cn1ccnc1-c1nccn1C[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is QYBMXIYAPIEMJQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25N5/c1-20-11-7-18-16(20)17-19-8-12-22(17)13-14-5-4-10-21-9-3-2-6-15(14)21/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/t14-,15+/m0/s1.
What are the key properties of (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 299.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-[[2-(1-methylimidazol-2-yl)imidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 56750596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).