5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

C19H25N3O4 — CID 99933001

IUPAC5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC([C@H](O)c3nccn3C)CC2)cc1C(=O)O
InChIInChI=1S/C19H25N3O4/c1-21-10-7-20-18(21)17(23)14-5-8-22(9-6-14)12-13-3-4-16(26-2)15(11-13)19(24)25/h3-4,7,10-11,14,17,23H,5-6,8-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyDPFAPQXIAXLPLJ-KRWDZBQOSA-N
MW359.43 g/mol
LogP2.07
Rot. Bonds6

About 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 99933001) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID99933001
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC([C@H](O)c3nccn3C)CC2)cc1C(=O)O
InChIInChI=1S/C19H25N3O4/c1-21-10-7-20-18(21)17(23)14-5-8-22(9-6-14)12-13-3-4-16(26-2)15(11-13)19(24)25/h3-4,7,10-11,14,17,23H,5-6,8-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1
InChIKeyDPFAPQXIAXLPLJ-KRWDZBQOSA-N
XLogP2.07
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

(S)-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 97159643
(R)-(1-methylimidazol-2-yl)-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methanol
CID 99639116
(R)-[1-[[3-(3-fluorophenyl)phenyl]methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 28641905
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
3-chloro-5-[[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]phenol
CID 136568437
6-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 99928460
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
5-[[2-[cyclopropyl(hydroxy)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]-2-methoxybenzoic acid
CID 91766747
[1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 45236943
1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 99699881
(R)-[1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 99932443
(S)-[1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 99946557

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 99933001) is 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC([C@H](O)c3nccn3C)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is DPFAPQXIAXLPLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-21-10-7-20-18(21)17(23)14-5-8-22(9-6-14)12-13-3-4-16(26-2)15(11-13)19(24)25/h3-4,7,10-11,14,17,23H,5-6,8-9,12H2,1-2H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 99933001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).