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

C26H25N3O4 — CID 54640302

IUPACN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)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)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23-,24-/m0/s1
InChIKeyWWBREHKQUAGTED-HJOGWXRNSA-N
MW443.50 g/mol
LogP3.19
Rot. Bonds7

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

N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide (PubChem CID 54640302) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
PubChem CID54640302
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)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)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23-,24-/m0/s1
InChIKeyWWBREHKQUAGTED-HJOGWXRNSA-N
XLogP3.19
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide (CID 54640302) is N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)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)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
The InChIKey is WWBREHKQUAGTED-HJOGWXRNSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-17-24-23(29-26(32)20-12-14-27-15-13-20)11-10-22(33-24)16-25(31)28-21-8-6-19(7-9-21)18-4-2-1-3-5-18/h1-15,22-24,30H,16-17H2,(H,28,31)(H,29,32)/t22-,23-,24-/m0/s1.
What are the key properties of N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide?
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.19, 7 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-(4-phenylanilino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 54640302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).