1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride

C25H29Cl2N3O3 — CID 69496075

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride
SMILESCc1cc(Oc2cccc(N3CCCCC3C(=O)O)n2)cc(-c2cccc(CN)c2)c1.Cl.Cl
InChIInChI=1S/C25H27N3O3.2ClH/c1-17-12-20(19-7-4-6-18(14-19)16-26)15-21(13-17)31-24-10-5-9-23(27-24)28-11-3-2-8-22(28)25(29)30;;/h4-7,9-10,12-15,22H,2-3,8,11,16,26H2,1H3,(H,29,30);2*1H
InChIKeyQSIWGAIOLNJEBO-UHFFFAOYSA-N
MW490.43 g/mol
LogP5.60
Rot. Bonds6

About 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride

1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride (PubChem CID 69496075) has the molecular formula C25H29Cl2N3O3 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride
PubChem CID69496075
Molecular FormulaC25H29Cl2N3O3
Molecular Weight490.43 g/mol
Exact Mass489.16
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride
SMILESCc1cc(Oc2cccc(N3CCCCC3C(=O)O)n2)cc(-c2cccc(CN)c2)c1.Cl.Cl
InChIInChI=1S/C25H27N3O3.2ClH/c1-17-12-20(19-7-4-6-18(14-19)16-26)15-21(13-17)31-24-10-5-9-23(27-24)28-11-3-2-8-22(28)25(29)30;;/h4-7,9-10,12-15,22H,2-3,8,11,16,26H2,1H3,(H,29,30);2*1H
InChIKeyQSIWGAIOLNJEBO-UHFFFAOYSA-N
XLogP5.60
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.43
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

4-[4-[2-(N-(6-methyl-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid
CID 25109509
US9656959, Example 50
CID 57405384
Methyl 2-[4-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]piperidin-1-yl]acetate
CID 68069431
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid
CID 69496167
(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 69496249
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 69496254
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid
CID 69496294
1-[6-[3-[3-(Aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
CID 69496305
(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid
CID 69496314
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid
CID 69496317
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid
CID 69496388
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
CID 69496404

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride (CID 69496075) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride is Cc1cc(Oc2cccc(N3CCCCC3C(=O)O)n2)cc(-c2cccc(CN)c2)c1.Cl.Cl.
What is the InChIKey of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride?
The InChIKey is QSIWGAIOLNJEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3.2ClH/c1-17-12-20(19-7-4-6-18(14-19)16-26)15-21(13-17)31-24-10-5-9-23(27-24)28-11-3-2-8-22(28)25(29)30;;/h4-7,9-10,12-15,22H,2-3,8,11,16,26H2,1H3,(H,29,30);2*1H.
What are the key properties of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride?
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride has a molecular weight of 490.43 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 69496075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).