N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide

C16H23N3O5 — CID 160828469

IUPACN-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide
SMILESCC(=O)NC1C(NOCCc2ccccc2)=NC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23N3O5/c1-10(21)17-13-15(23)14(22)12(9-20)18-16(13)19-24-8-7-11-5-3-2-4-6-11/h2-6,12-15,20,22-23H,7-9H2,1H3,(H,17,21)(H,18,19)/t12?,13?,14-,15-/m1/s1
InChIKeyOMZYKNWPQCMOLI-NEXFUWMNSA-N
MW337.38 g/mol
LogP-1.25
Rot. Bonds6

About N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide

N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide (PubChem CID 160828469) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide
PubChem CID160828469
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC NameN-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide
SMILESCC(=O)NC1C(NOCCc2ccccc2)=NC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23N3O5/c1-10(21)17-13-15(23)14(22)12(9-20)18-16(13)19-24-8-7-11-5-3-2-4-6-11/h2-6,12-15,20,22-23H,7-9H2,1H3,(H,17,21)(H,18,19)/t12?,13?,14-,15-/m1/s1
InChIKeyOMZYKNWPQCMOLI-NEXFUWMNSA-N
XLogP-1.25
TPSA123.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide?
The IUPAC name of N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide (CID 160828469) is N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide is CC(=O)NC1C(NOCCc2ccccc2)=NC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide?
The InChIKey is OMZYKNWPQCMOLI-NEXFUWMNSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-10(21)17-13-15(23)14(22)12(9-20)18-16(13)19-24-8-7-11-5-3-2-4-6-11/h2-6,12-15,20,22-23H,7-9H2,1H3,(H,17,21)(H,18,19)/t12?,13?,14-,15-/m1/s1.
What are the key properties of N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide?
N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide has a molecular weight of 337.38 g/mol, XLogP of -1.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxyamino)-2,3,4,5-tetrahydropyridin-5-yl]acetamide is sourced from PubChem (CID 160828469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).