(2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C26H37N3O6 — CID 23864495

IUPAC(2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCn1c([C@H]2C=C(C(=O)NCCCCCCO)O[C@@H](OCCCCO)C2)cc(=O)n1-c1ccccc1
InChIInChI=1S/C26H37N3O6/c1-28-22(19-24(32)29(28)21-11-5-4-6-12-21)20-17-23(26(33)27-13-7-2-3-8-14-30)35-25(18-20)34-16-10-9-15-31/h4-6,11-12,17,19-20,25,30-31H,2-3,7-10,13-16,18H2,1H3,(H,27,33)/t20-,25+/m0/s1
InChIKeyUVZRJXDEKWSXTM-NBGIEHNGSA-N
MW487.60 g/mol
LogP2.35
Rot. Bonds14

About (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23864495) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23864495
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name(2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCn1c([C@H]2C=C(C(=O)NCCCCCCO)O[C@@H](OCCCCO)C2)cc(=O)n1-c1ccccc1
InChIInChI=1S/C26H37N3O6/c1-28-22(19-24(32)29(28)21-11-5-4-6-12-21)20-17-23(26(33)27-13-7-2-3-8-14-30)35-25(18-20)34-16-10-9-15-31/h4-6,11-12,17,19-20,25,30-31H,2-3,7-10,13-16,18H2,1H3,(H,27,33)/t20-,25+/m0/s1
InChIKeyUVZRJXDEKWSXTM-NBGIEHNGSA-N
XLogP2.35
TPSA114.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23864495) is (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is Cn1c([C@H]2C=C(C(=O)NCCCCCCO)O[C@@H](OCCCCO)C2)cc(=O)n1-c1ccccc1.
What is the InChIKey of (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is UVZRJXDEKWSXTM-NBGIEHNGSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-28-22(19-24(32)29(28)21-11-5-4-6-12-21)20-17-23(26(33)27-13-7-2-3-8-14-30)35-25(18-20)34-16-10-9-15-31/h4-6,11-12,17,19-20,25,30-31H,2-3,7-10,13-16,18H2,1H3,(H,27,33)/t20-,25+/m0/s1.
What are the key properties of (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 2.35, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(4-hydroxybutoxy)-N-(6-hydroxyhexyl)-4-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23864495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).