2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid

C21H23N3O5 — CID 122055437

IUPAC2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid
SMILESCC1CN(C(=O)c2ccc(CNC(=O)c3cc(C(=O)O)ccn3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O5/c1-13-11-24(12-14(2)29-13)20(26)16-5-3-15(4-6-16)10-23-19(25)18-9-17(21(27)28)7-8-22-18/h3-9,13-14H,10-12H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyXMZDHYKGVQXMCC-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.96
Rot. Bonds5

About 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid (PubChem CID 122055437) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid
PubChem CID122055437
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid
SMILESCC1CN(C(=O)c2ccc(CNC(=O)c3cc(C(=O)O)ccn3)cc2)CC(C)O1
InChIInChI=1S/C21H23N3O5/c1-13-11-24(12-14(2)29-13)20(26)16-5-3-15(4-6-16)10-23-19(25)18-9-17(21(27)28)7-8-22-18/h3-9,13-14H,10-12H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyXMZDHYKGVQXMCC-UHFFFAOYSA-N
XLogP1.96
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685308
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]carbamoyl]pyridine-4-carboxylic acid
CID 122055363
3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
CID 122030703
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
2-(2-methyl-6-phenylmorpholine-4-carbonyl)pyridine-4-carboxylic acid
CID 122055413
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496
4-(4-acetylpiperazine-1-carbonyl)-N-benzylpyridine-2-carboxamide
CID 109084853
N-[(4-fluorophenyl)methyl]-4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109086578
5-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylbenzamide
CID 120626034
2,6-dichloro-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]pyridine-3-carboxamide
CID 71881346

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid (CID 122055437) is 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid is CC1CN(C(=O)c2ccc(CNC(=O)c3cc(C(=O)O)ccn3)cc2)CC(C)O1.
What is the InChIKey of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid?
The InChIKey is XMZDHYKGVQXMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-11-24(12-14(2)29-13)20(26)16-5-3-15(4-6-16)10-23-19(25)18-9-17(21(27)28)7-8-22-18/h3-9,13-14H,10-12H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid?
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122055437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).