[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate

C22H24N4O5 — CID 164752749

IUPAC[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cc1
InChIInChI=1S/C22H24N4O5/c1-13-3-8-19(15-4-6-18(7-5-15)31-14(2)27)26(12-13)22(30)21(29)25-17-9-16(20(23)28)10-24-11-17/h4-7,9-11,13,19H,3,8,12H2,1-2H3,(H2,23,28)(H,25,29)/t13-,19+/m0/s1
InChIKeyNJEJNKLPSNUXHP-ORAYPTAESA-N
MW424.46 g/mol
LogP2.04
Rot. Bonds4

About [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate

[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate (PubChem CID 164752749) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
PubChem CID164752749
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cc1
InChIInChI=1S/C22H24N4O5/c1-13-3-8-19(15-4-6-18(7-5-15)31-14(2)27)26(12-13)22(30)21(29)25-17-9-16(20(23)28)10-24-11-17/h4-7,9-11,13,19H,3,8,12H2,1-2H3,(H2,23,28)(H,25,29)/t13-,19+/m0/s1
InChIKeyNJEJNKLPSNUXHP-ORAYPTAESA-N
XLogP2.04
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[(5S)-2-(4-chlorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167034359
5-[[2-[(5S)-5-methyl-2-pyridin-4-ylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 167033588
5-[[2-[(2S,5R)-2-(3,4-dimethoxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753537
5-[[2-[(2S,5R)-2-isoquinolin-6-yl-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750849
5-[[2-[(2S,5R)-2-(4-fluoro-3-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750589
5-[[2-[(2S,5R)-2-(3-chloro-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753165
5-[[2-[(2S,5R)-5-methyl-2-[3-(methylamino)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751359
[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
CID 164751936
5-[[2-[(2R,5R)-5-methyl-2-[4-[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]phenyl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750250
5-[[2-[(2S,5R)-2-(5-acetamidothiophen-2-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750843
5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753348
5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753556

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate (CID 164752749) is [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cc1.
What is the InChIKey of [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
The InChIKey is NJEJNKLPSNUXHP-ORAYPTAESA-N. The full InChI is InChI=1S/C22H24N4O5/c1-13-3-8-19(15-4-6-18(7-5-15)31-14(2)27)26(12-13)22(30)21(29)25-17-9-16(20(23)28)10-24-11-17/h4-7,9-11,13,19H,3,8,12H2,1-2H3,(H2,23,28)(H,25,29)/t13-,19+/m0/s1.
What are the key properties of [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate has a molecular weight of 424.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate is sourced from PubChem (CID 164752749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).