(3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

C19H23N3O2 — CID 95549718

IUPAC(3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
SMILESCc1ccc(N2CCC[C@@](Cc3ccccc3C)(C(=O)O)C2)nn1
InChIInChI=1S/C19H23N3O2/c1-14-6-3-4-7-16(14)12-19(18(23)24)10-5-11-22(13-19)17-9-8-15(2)20-21-17/h3-4,6-9H,5,10-13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyFWSNMIIVAVJSHH-IBGZPJMESA-N
MW325.41 g/mol
LogP3.01
Rot. Bonds4

About (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid

(3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid (PubChem CID 95549718) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
PubChem CID95549718
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid
SMILESCc1ccc(N2CCC[C@@](Cc3ccccc3C)(C(=O)O)C2)nn1
InChIInChI=1S/C19H23N3O2/c1-14-6-3-4-7-16(14)12-19(18(23)24)10-5-11-22(13-19)17-9-8-15(2)20-21-17/h3-4,6-9H,5,10-13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyFWSNMIIVAVJSHH-IBGZPJMESA-N
XLogP3.01
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 56863920
(3R)-3-[(2-methylphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
CID 95545248
3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 56862776
(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95403155
1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 56918920
(3R)-3-[(2-fluorophenyl)methyl]-1-pyrazin-2-ylpiperidine-3-carboxylic acid
CID 95220617
(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 95551628
[1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 56745745
3-(2-methoxyethyl)-1-pyridazin-3-ylpiperidine-3-carboxylic acid
CID 86283726
(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95554969
(3R)-1-(4-aminopyrimidin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 95550282
(3R)-1-(5-chloro-2-pyridinyl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
CID 95556205

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid (CID 95549718) is (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid is Cc1ccc(N2CCC[C@@](Cc3ccccc3C)(C(=O)O)C2)nn1.
What is the InChIKey of (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid?
The InChIKey is FWSNMIIVAVJSHH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-6-3-4-7-16(14)12-19(18(23)24)10-5-11-22(13-19)17-9-8-15(2)20-21-17/h3-4,6-9H,5,10-13H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid?
(3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95549718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).