(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C19H23NO4 — CID 23902818

IUPAC(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)NC)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C19H23NO4/c1-3-14-6-8-15(9-7-14)16-12-17(19(22)20-2)24-18(13-16)23-11-5-4-10-21/h1,6-9,12,16,18,21H,4-5,10-11,13H2,2H3,(H,20,22)/t16-,18+/m1/s1
InChIKeyJHGMRXZCIWHQOD-AEFFLSMTSA-N
MW329.40 g/mol
LogP1.92
Rot. Bonds7

About (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902818) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902818
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@@H]2C=C(C(=O)NC)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C19H23NO4/c1-3-14-6-8-15(9-7-14)16-12-17(19(22)20-2)24-18(13-16)23-11-5-4-10-21/h1,6-9,12,16,18,21H,4-5,10-11,13H2,2H3,(H,20,22)/t16-,18+/m1/s1
InChIKeyJHGMRXZCIWHQOD-AEFFLSMTSA-N
XLogP1.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902818) is (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is C#Cc1ccc([C@@H]2C=C(C(=O)NC)O[C@H](OCCCCO)C2)cc1.
What is the InChIKey of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is JHGMRXZCIWHQOD-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-14-6-8-15(9-7-14)16-12-17(19(22)20-2)24-18(13-16)23-11-5-4-10-21/h1,6-9,12,16,18,21H,4-5,10-11,13H2,2H3,(H,20,22)/t16-,18+/m1/s1.
What are the key properties of (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-ethynylphenyl)-2-(4-hydroxybutoxy)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).