7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate

C26H40N2O7 — CID 159275891

IUPAC7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate
SMILESCc1ccc(O)c2c1CC(CC(CCO)C(CO)C(=O)CC(N)=O)CC2=O.Cc1ccncc1.O.[H][H].[H][H]
InChIInChI=1S/C20H27NO6.C6H7N.H2O.2H2/c1-11-2-3-16(24)20-14(11)7-12(8-18(20)26)6-13(4-5-22)15(10-23)17(25)9-19(21)27;1-6-2-4-7-5-3-6;;;/h2-3,12-13,15,22-24H,4-10H2,1H3,(H2,21,27);2-5H,1H3;1H2;2*1H
InChIKeyRDVJOKMXJSAIOZ-UHFFFAOYSA-N
MW492.61 g/mol
LogP1.94
Rot. Bonds9

About 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate

7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate (PubChem CID 159275891) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate.

Molecular Properties

Compound Name7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate
PubChem CID159275891
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate
SMILESCc1ccc(O)c2c1CC(CC(CCO)C(CO)C(=O)CC(N)=O)CC2=O.Cc1ccncc1.O.[H][H].[H][H]
InChIInChI=1S/C20H27NO6.C6H7N.H2O.2H2/c1-11-2-3-16(24)20-14(11)7-12(8-18(20)26)6-13(4-5-22)15(10-23)17(25)9-19(21)27;1-6-2-4-7-5-3-6;;;/h2-3,12-13,15,22-24H,4-10H2,1H3,(H2,21,27);2-5H,1H3;1H2;2*1H
InChIKeyRDVJOKMXJSAIOZ-UHFFFAOYSA-N
XLogP1.94
TPSA182.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate?
The IUPAC name of 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate (CID 159275891) is 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate.
What is the SMILES notation for 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate?
The canonical SMILES for 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate is Cc1ccc(O)c2c1CC(CC(CCO)C(CO)C(=O)CC(N)=O)CC2=O.Cc1ccncc1.O.[H][H].[H][H].
What is the InChIKey of 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate?
The InChIKey is RDVJOKMXJSAIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6.C6H7N.H2O.2H2/c1-11-2-3-16(24)20-14(11)7-12(8-18(20)26)6-13(4-5-22)15(10-23)17(25)9-19(21)27;1-6-2-4-7-5-3-6;;;/h2-3,12-13,15,22-24H,4-10H2,1H3,(H2,21,27);2-5H,1H3;1H2;2*1H.
What are the key properties of 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate?
7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate has a molecular weight of 492.61 g/mol, XLogP of 1.94, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-(hydroxymethyl)-5-[(5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl)methyl]-3-oxoheptanamide;4-methylpyridine;molecular hydrogen;hydrate is sourced from PubChem (CID 159275891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).