5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C22H24N4O4 — CID 164753348

IUPAC5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2ccc3c(c2)OCC3)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C22H24N4O4/c1-13-2-5-18(15-4-3-14-6-7-30-19(14)9-15)26(12-13)22(29)21(28)25-17-8-16(20(23)27)10-24-11-17/h3-4,8-11,13,18H,2,5-7,12H2,1H3,(H2,23,27)(H,25,28)/t13-,18+/m1/s1
InChIKeyQHTNOVSJNLMFOA-ACJLOTCBSA-N
MW408.46 g/mol
LogP2.05
Rot. Bonds3

About 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164753348) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164753348
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2ccc3c(c2)OCC3)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIInChI=1S/C22H24N4O4/c1-13-2-5-18(15-4-3-14-6-7-30-19(14)9-15)26(12-13)22(29)21(28)25-17-8-16(20(23)27)10-24-11-17/h3-4,8-11,13,18H,2,5-7,12H2,1H3,(H2,23,27)(H,25,28)/t13-,18+/m1/s1
InChIKeyQHTNOVSJNLMFOA-ACJLOTCBSA-N
XLogP2.05
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[2-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164751436
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-(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
5-[[2-[(2S,5R)-2-isoquinolin-6-yl-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750849
[4-[(2R,5S)-1-[2-[(5-carbamoyl-3-pyridinyl)amino]-2-oxoacetyl]-5-methylpiperidin-2-yl]phenyl] acetate
CID 164752749
5-[[2-[(2S,5S)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753001
5-[[2-[(2R,5S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164753556
5-[[2-[(2R,5S)-2-(4-cyano-3-cyclopropylphenyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164752585

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164753348) is 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CC[C@@H](c2ccc3c(c2)OCC3)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.
What is the InChIKey of 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is QHTNOVSJNLMFOA-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13-2-5-18(15-4-3-14-6-7-30-19(14)9-15)26(12-13)22(29)21(28)25-17-8-16(20(23)27)10-24-11-17/h3-4,8-11,13,18H,2,5-7,12H2,1H3,(H2,23,27)(H,25,28)/t13-,18+/m1/s1.
What are the key properties of 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S,5R)-2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164753348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).