(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H27NO6 — CID 6670264

IUPAC(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIInChI=1S/C26H27NO6/c28-12-6-7-13-31-24-15-19(21-17-32-22-11-5-4-10-20(22)25(21)29)14-23(33-24)26(30)27-16-18-8-2-1-3-9-18/h1-5,8-11,14,17,19,24,28H,6-7,12-13,15-16H2,(H,27,30)/t19-,24+/m1/s1
InChIKeyFRUSNVDKBLAUPO-DVECYGJZSA-N
MW449.50 g/mol
LogP3.61
Rot. Bonds9

About (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670264) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670264
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIInChI=1S/C26H27NO6/c28-12-6-7-13-31-24-15-19(21-17-32-22-11-5-4-10-20(22)25(21)29)14-23(33-24)26(30)27-16-18-8-2-1-3-9-18/h1-5,8-11,14,17,19,24,28H,6-7,12-13,15-16H2,(H,27,30)/t19-,24+/m1/s1
InChIKeyFRUSNVDKBLAUPO-DVECYGJZSA-N
XLogP3.61
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-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 (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670264) is (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is FRUSNVDKBLAUPO-DVECYGJZSA-N. The full InChI is InChI=1S/C26H27NO6/c28-12-6-7-13-31-24-15-19(21-17-32-22-11-5-4-10-20(22)25(21)29)14-23(33-24)26(30)27-16-18-8-2-1-3-9-18/h1-5,8-11,14,17,19,24,28H,6-7,12-13,15-16H2,(H,27,30)/t19-,24+/m1/s1.
What are the key properties of (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).