(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid

C18H25N5O2 — CID 154922649

IUPAC(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid
SMILESO=CO.c1ncc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cn1
InChIInChI=1S/C17H23N5.CH2O2/c1-2-7-21-8-3-4-14(16(21)5-1)12-22-9-6-20-17(22)15-10-18-13-19-11-15;2-1-3/h6,9-11,13-14,16H,1-5,7-8,12H2;1H,(H,2,3)/t14-,16+;/m0./s1
InChIKeyYQDJXTRTCXAKQK-KUARMEPBSA-N
MW343.43 g/mol
LogP2.31
Rot. Bonds3

About (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid

(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid (PubChem CID 154922649) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid.

Molecular Properties

Compound Name(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid
PubChem CID154922649
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid
SMILESO=CO.c1ncc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cn1
InChIInChI=1S/C17H23N5.CH2O2/c1-2-7-21-8-3-4-14(16(21)5-1)12-22-9-6-20-17(22)15-10-18-13-19-11-15;2-1-3/h6,9-11,13-14,16H,1-5,7-8,12H2;1H,(H,2,3)/t14-,16+;/m0./s1
InChIKeyYQDJXTRTCXAKQK-KUARMEPBSA-N
XLogP2.31
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid
CID 154921563
3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid
CID 154564918
(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 146042410
(1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 154567840
1-[[(1R)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]pyrrolidine-2,5-dione
CID 91752858
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]acetic acid
CID 131186064
5-[[2-(2-piperidin-1-ylpyrimidin-5-yl)imidazol-1-yl]methyl]pyrrolidin-2-one
CID 169421141
1-(azepan-1-yl)-2-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90494396
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 74242370
5-methyl-3-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-1,2-oxazole
CID 155910168
3-[1-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]imidazol-2-yl]pyridine
CID 155499262
formic acid;2-[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-2-yl]-1,3-thiazole
CID 155971731

Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid?
The IUPAC name of (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid (CID 154922649) is (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid.
What is the SMILES notation for (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid?
The canonical SMILES for (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid is O=CO.c1ncc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cn1.
What is the InChIKey of (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid?
The InChIKey is YQDJXTRTCXAKQK-KUARMEPBSA-N. The full InChI is InChI=1S/C17H23N5.CH2O2/c1-2-7-21-8-3-4-14(16(21)5-1)12-22-9-6-20-17(22)15-10-18-13-19-11-15;2-1-3/h6,9-11,13-14,16H,1-5,7-8,12H2;1H,(H,2,3)/t14-,16+;/m0./s1.
What are the key properties of (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid?
(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid has a molecular weight of 343.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid is sourced from PubChem (CID 154922649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).