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

C22H25N3O4 — CID 54642734

IUPACN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C22H25N3O4/c26-15-20-19(25-22(28)17-4-2-1-3-5-17)7-6-18(29-20)14-21(27)24-13-10-16-8-11-23-12-9-16/h1-9,11-12,18-20,26H,10,13-15H2,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1
InChIKeyMHPPOYQHFGJKSM-UFYCRDLUSA-N
MW395.46 g/mol
LogP1.24
Rot. Bonds8

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

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (PubChem CID 54642734) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
PubChem CID54642734
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCCc1ccncc1
InChIInChI=1S/C22H25N3O4/c26-15-20-19(25-22(28)17-4-2-1-3-5-17)7-6-18(29-20)14-21(27)24-13-10-16-8-11-23-12-9-16/h1-9,11-12,18-20,26H,10,13-15H2,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1
InChIKeyMHPPOYQHFGJKSM-UFYCRDLUSA-N
XLogP1.24
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
CID 54639147
N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyridine-3-carboxamide
CID 54639757
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645120
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
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
N-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]pyrazine-2-carboxamide
CID 54639879

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The IUPAC name of 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) is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.
What is the SMILES notation for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The canonical SMILES for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)NCCc1ccncc1.
What is the InChIKey of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The InChIKey is MHPPOYQHFGJKSM-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-15-20-19(25-22(28)17-4-2-1-3-5-17)7-6-18(29-20)14-21(27)24-13-10-16-8-11-23-12-9-16/h1-9,11-12,18-20,26H,10,13-15H2,(H,24,27)(H,25,28)/t18-,19-,20-/m0/s1.
What are the key properties of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is sourced from PubChem (CID 54642734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).