2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid

C22H27N3O4 — CID 127034046

IUPAC2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESCOc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-15(16-5-7-20(29-2)8-6-16)25-11-3-4-18(21(25)26)13-23-14-19-12-17(22(27)28)9-10-24-19/h5-10,12,15,18,23H,3-4,11,13-14H2,1-2H3,(H,27,28)/t15-,18+/m1/s1
InChIKeyKGAMEANJVMHURT-QAPCUYQASA-N
MW397.48 g/mol
LogP2.88
Rot. Bonds8

About 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid

2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 127034046) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
PubChem CID127034046
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESCOc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-15(16-5-7-20(29-2)8-6-16)25-11-3-4-18(21(25)26)13-23-14-19-12-17(22(27)28)9-10-24-19/h5-10,12,15,18,23H,3-4,11,13-14H2,1-2H3,(H,27,28)/t15-,18+/m1/s1
InChIKeyKGAMEANJVMHURT-QAPCUYQASA-N
XLogP2.88
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (CID 127034046) is 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1.
What is the InChIKey of 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is KGAMEANJVMHURT-QAPCUYQASA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(16-5-7-20(29-2)8-6-16)25-11-3-4-18(21(25)26)13-23-14-19-12-17(22(27)28)9-10-24-19/h5-10,12,15,18,23H,3-4,11,13-14H2,1-2H3,(H,27,28)/t15-,18+/m1/s1.
What are the key properties of 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-1-[(1R)-1-(4-methoxyphenyl)ethyl]-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 127034046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).