[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate

C22H26N4O4 — CID 164751936

IUPAC[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)cc1
InChIInChI=1S/C22H26N4O4/c1-13-4-9-19(16-5-7-18(8-6-16)30-15(3)27)26(12-13)22(29)21(28)25-17-10-14(2)20(23)24-11-17/h5-8,10-11,13,19H,4,9,12H2,1-3H3,(H2,23,24)(H,25,28)/t13-,19+/m1/s1
InChIKeyRYEARUYYHKOXMF-YJYMSZOUSA-N
MW410.47 g/mol
LogP2.84
Rot. Bonds3

About [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate

[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate (PubChem CID 164751936) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
PubChem CID164751936
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2cnc(N)c(C)c2)cc1
InChIInChI=1S/C22H26N4O4/c1-13-4-9-19(16-5-7-18(8-6-16)30-15(3)27)26(12-13)22(29)21(28)25-17-10-14(2)20(23)24-11-17/h5-8,10-11,13,19H,4,9,12H2,1-3H3,(H2,23,24)(H,25,28)/t13-,19+/m1/s1
InChIKeyRYEARUYYHKOXMF-YJYMSZOUSA-N
XLogP2.84
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.84
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

N-(6-amino-5-methyl-3-pyridinyl)-2-[(5R)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
CID 167033892
N-(6-amino-5-methyl-3-pyridinyl)-2-[5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetamide
CID 164753690
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-(4-methylsulfonylphenyl)piperidin-1-yl]-2-oxoacetamide
CID 164750639
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-2-(3-hydroxy-4-methylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164753144
[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
CID 164753507
bis(N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-2-oxoacetamide);N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S,5R)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperidin-1-yl]-2-oxoacetamide
CID 165062940
N-(6-amino-5-methyl-3-pyridinyl)-2-[5-methyl-2-(6-methylsulfonyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetamide
CID 175471315
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(2-methoxy-4-pyridinyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164752673
N-(6-amino-5-methyl-3-pyridinyl)-2-[(5S)-5-methyl-2-pyridin-3-ylpiperidin-1-yl]-2-oxoacetamide
CID 167034069
[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
CID 164752749
2-[(2S,5R)-2-(4-acetamidophenyl)-5-methylpiperidin-1-yl]-N-(6-amino-5-ethyl-3-pyridinyl)-2-oxoacetamide
CID 166022591
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1H-indazol-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164750210

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate (CID 164751936) is [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-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)Nc2cnc(N)c(C)c2)cc1.
What is the InChIKey of [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
The InChIKey is RYEARUYYHKOXMF-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-4-9-19(16-5-7-18(8-6-16)30-15(3)27)26(12-13)22(29)21(28)25-17-10-14(2)20(23)24-11-17/h5-8,10-11,13,19H,4,9,12H2,1-3H3,(H2,23,24)(H,25,28)/t13-,19+/m1/s1.
What are the key properties of [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate?
[4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate has a molecular weight of 410.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,5R)-1-[2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate is sourced from PubChem (CID 164751936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).