N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane

C30H38N2O6 — CID 157086439

IUPACN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane
SMILESC.CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(OCCN3CCCOCC3)cc2)cc1
InChIInChI=1S/C29H34N2O6.CH4/c1-3-26(33)28(27(34)21-32)30(2)29(35)24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)37-20-17-31-15-4-18-36-19-16-31;/h7-14,28,32H,3-4,15-21H2,1-2H3;1H4
InChIKeyAEDILDLZRDSGST-UHFFFAOYSA-N
MW522.64 g/mol
LogP2.80
Rot. Bonds10

About N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane

N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane (PubChem CID 157086439) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane.

Molecular Properties

Compound NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane
PubChem CID157086439
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane
SMILESC.CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(OCCN3CCCOCC3)cc2)cc1
InChIInChI=1S/C29H34N2O6.CH4/c1-3-26(33)28(27(34)21-32)30(2)29(35)24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)37-20-17-31-15-4-18-36-19-16-31;/h7-14,28,32H,3-4,15-21H2,1-2H3;1H4
InChIKeyAEDILDLZRDSGST-UHFFFAOYSA-N
XLogP2.80
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
CID 161284914
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
CID 152843376
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide
CID 153039408
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane
CID 158348850
2-bromo-1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanone;hydrochloride
CID 87674715
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethynyl]benzamide
CID 147948086
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
N-[3-[4-(hydroxycarbamoyl)phenyl]prop-2-ynyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
CID 11669849
N,N-dimethyl-4-[3-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 172655306

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane?
The IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane (CID 157086439) is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane.
What is the SMILES notation for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane?
The canonical SMILES for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane is C.CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(OCCN3CCCOCC3)cc2)cc1.
What is the InChIKey of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane?
The InChIKey is AEDILDLZRDSGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6.CH4/c1-3-26(33)28(27(34)21-32)30(2)29(35)24-11-7-22(8-12-24)5-6-23-9-13-25(14-10-23)37-20-17-31-15-4-18-36-19-16-31;/h7-14,28,32H,3-4,15-21H2,1-2H3;1H4.
What are the key properties of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane?
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane has a molecular weight of 522.64 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 157086439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).