2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid

C23H28ClN3O3 — CID 168679072

IUPAC2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
SMILESC[C@H]1CN(C2CCN(c3cc(C(=O)O)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H28ClN3O3/c1-16-14-27(21(15-30-16)12-17-2-4-19(24)5-3-17)20-7-10-26(11-8-20)22-13-18(23(28)29)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3,(H,28,29)/t16-,21-/m0/s1
InChIKeyCROXFGNQEBKCSW-KKSFZXQISA-N
MW429.95 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid

2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 168679072) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID168679072
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
SMILESC[C@H]1CN(C2CCN(c3cc(C(=O)O)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H28ClN3O3/c1-16-14-27(21(15-30-16)12-17-2-4-19(24)5-3-17)20-7-10-26(11-8-20)22-13-18(23(28)29)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3,(H,28,29)/t16-,21-/m0/s1
InChIKeyCROXFGNQEBKCSW-KKSFZXQISA-N
XLogP3.73
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

(2S,5S)-4-[1-(2-bromo-4-pyridinyl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]-2-methylmorpholine
CID 168679103
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]morpholine
CID 168679082
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 168678970
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-cyclohexyl-2-methylmorpholine
CID 170197390
5-[4-[(2R,5R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 159429680
5-[4-[(2R)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-4H-pyrazol-3-amine
CID 157057863
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-(1-imidazo[1,2-a]pyridin-5-ylpiperidin-4-yl)-2-methylmorpholine
CID 168679104
(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-methoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-2-methylmorpholine
CID 168679118
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-yl-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 168679034
5-[(4-chlorophenyl)methyl]-2-(phenoxymethyl)-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 170198288
4-[[(2S,5S)-5-[(4-chlorophenyl)methyl]-4-[1-(4-chloro-2-pyridinyl)piperidin-4-yl]-1-methylpiperazin-2-yl]methyl]morpholine
CID 168678998
(5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine
CID 170358023

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid (CID 168679072) is 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid is C[C@H]1CN(C2CCN(c3cc(C(=O)O)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is CROXFGNQEBKCSW-KKSFZXQISA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-16-14-27(21(15-30-16)12-17-2-4-19(24)5-3-17)20-7-10-26(11-8-20)22-13-18(23(28)29)6-9-25-22/h2-6,9,13,16,20-21H,7-8,10-12,14-15H2,1H3,(H,28,29)/t16-,21-/m0/s1.
What are the key properties of 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid?
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 429.95 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 168679072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).