3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid

C21H27N3O2 — CID 154564918

IUPAC3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C21H27N3O2/c25-21(26)18-6-3-5-17(15-18)20-22-10-14-24(20)13-9-16-7-4-12-23-11-2-1-8-19(16)23/h3,5-6,10,14-16,19H,1-2,4,7-9,11-13H2,(H,25,26)/t16-,19+/m0/s1
InChIKeyVNWQGYSGEFIPJY-QFBILLFUSA-N
MW353.47 g/mol
LogP3.90
Rot. Bonds5

About 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid

3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid (PubChem CID 154564918) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid
PubChem CID154564918
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C21H27N3O2/c25-21(26)18-6-3-5-17(15-18)20-22-10-14-24(20)13-9-16-7-4-12-23-11-2-1-8-19(16)23/h3,5-6,10,14-16,19H,1-2,4,7-9,11-13H2,(H,25,26)/t16-,19+/m0/s1
InChIKeyVNWQGYSGEFIPJY-QFBILLFUSA-N
XLogP3.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid with MolForge

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Related Compounds

(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-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid
CID 154922649
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-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid
CID 56885414
3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62926892
methyl 3-[1-[(5-oxopyrrolidin-2-yl)methyl]imidazol-2-yl]benzoate
CID 169412849
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 71754468
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
3-[5-[(1-methylpiperidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
CID 110120249
1-[3-[2-(3-hydroxyphenyl)imidazol-1-yl]propyl]pyrrolidin-2-one
CID 67608745
3-[[2-(4-chlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560578
2-(4-chlorophenyl)-1-[2-(oxan-2-yl)ethyl]imidazole
CID 56865531

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid?
The IUPAC name of 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) is 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1.
What is the InChIKey of 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid?
The InChIKey is VNWQGYSGEFIPJY-QFBILLFUSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(26)18-6-3-5-17(15-18)20-22-10-14-24(20)13-9-16-7-4-12-23-11-2-1-8-19(16)23/h3,5-6,10,14-16,19H,1-2,4,7-9,11-13H2,(H,25,26)/t16-,19+/m0/s1.
What are the key properties of 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid?
3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid has a molecular weight of 353.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid is sourced from PubChem (CID 154564918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).