3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid

C22H32N2O3 — CID 56885414

IUPAC3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2CCN(C[C@@H]3CCCN4CCCC[C@H]34)CC2)c1
InChIInChI=1S/C22H32N2O3/c25-22(26)17-5-3-7-20(15-17)27-19-9-13-23(14-10-19)16-18-6-4-12-24-11-2-1-8-21(18)24/h3,5,7,15,18-19,21H,1-2,4,6,8-14,16H2,(H,25,26)/t18-,21+/m0/s1
InChIKeyRYFGDOOPXGHTNY-GHTZIAJQSA-N
MW372.51 g/mol
LogP3.49
Rot. Bonds5

About 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid

3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid (PubChem CID 56885414) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid
PubChem CID56885414
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2CCN(C[C@@H]3CCCN4CCCC[C@H]34)CC2)c1
InChIInChI=1S/C22H32N2O3/c25-22(26)17-5-3-7-20(15-17)27-19-9-13-23(14-10-19)16-18-6-4-12-24-11-2-1-8-21(18)24/h3,5,7,15,18-19,21H,1-2,4,6,8-14,16H2,(H,25,26)/t18-,21+/m0/s1
InChIKeyRYFGDOOPXGHTNY-GHTZIAJQSA-N
XLogP3.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960
3-(oxan-4-yloxy)benzoic acid
CID 23149060
3-cyclopentyloxybenzamide
CID 71932153
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
cyclooctyl-(3-cyclopropyloxyphenyl)methanone
CID 114521228
[3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-[(2R)-2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 25303632
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499
3-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42216218
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
[3-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 26395156
cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)
CID 174840295

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid?
The IUPAC name of 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) is 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid?
The canonical SMILES for 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid is O=C(O)c1cccc(OC2CCN(C[C@@H]3CCCN4CCCC[C@H]34)CC2)c1.
What is the InChIKey of 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid?
The InChIKey is RYFGDOOPXGHTNY-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-22(26)17-5-3-7-20(15-17)27-19-9-13-23(14-10-19)16-18-6-4-12-24-11-2-1-8-21(18)24/h3,5,7,15,18-19,21H,1-2,4,6,8-14,16H2,(H,25,26)/t18-,21+/m0/s1.
What are the key properties of 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid?
3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid has a molecular weight of 372.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 56885414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).