N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide

C21H24N4O4 — CID 54644749

IUPACN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)16-6-10-23-11-7-16)2-1-17(29-19)13-20(27)24-12-5-15-3-8-22-9-4-15/h1-4,6-11,17-19,26H,5,12-14H2,(H,24,27)(H,25,28)/t17-,18+,19-/m1/s1
InChIKeyVVYNGGPXLPIKCY-CEXWTWQISA-N
MW396.45 g/mol
LogP0.64
Rot. Bonds8

About N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide

N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide (PubChem CID 54644749) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
PubChem CID54644749
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)16-6-10-23-11-7-16)2-1-17(29-19)13-20(27)24-12-5-15-3-8-22-9-4-15/h1-4,6-11,17-19,26H,5,12-14H2,(H,24,27)(H,25,28)/t17-,18+,19-/m1/s1
InChIKeyVVYNGGPXLPIKCY-CEXWTWQISA-N
XLogP0.64
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54642734
4-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54640078
2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-pyridin-2-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54640453
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide
CID 54641546
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645120
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
CID 54639147
2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
CID 54643047
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-phenylethyl)acetamide
CID 54643049
3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
CID 54641571
2-hydroxy-N-(2-pyridin-4-ylethyl)acetamide
CID 83816903
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643376
N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrazine-2-carboxamide
CID 54639875

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide (CID 54644749) is N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide is O=C(C[C@H]1C=C[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)NCCc1ccncc1.
What is the InChIKey of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
The InChIKey is VVYNGGPXLPIKCY-CEXWTWQISA-N. The full InChI is InChI=1S/C21H24N4O4/c26-14-19-18(25-21(28)16-6-10-23-11-7-16)2-1-17(29-19)13-20(27)24-12-5-15-3-8-22-9-4-15/h1-4,6-11,17-19,26H,5,12-14H2,(H,24,27)(H,25,28)/t17-,18+,19-/m1/s1.
What are the key properties of N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 54644749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).