N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide

C26H28N4O5 — CID 161408099

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCNC(=O)C3)cc2)cc1
InChIInChI=1S/C26H28N4O5/c1-27-25(34)24(22(32)17-31)29(2)26(35)21-11-9-19(10-12-21)4-3-18-5-7-20(8-6-18)15-30-14-13-28-23(33)16-30/h5-12,24,31H,13-17H2,1-2H3,(H,27,34)(H,28,33)
InChIKeyVVCQNKMNRZJXJV-UHFFFAOYSA-N
MW476.53 g/mol
LogP-0.23
Rot. Bonds7

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide (PubChem CID 161408099) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
PubChem CID161408099
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCNC(=O)C3)cc2)cc1
InChIInChI=1S/C26H28N4O5/c1-27-25(34)24(22(32)17-31)29(2)26(35)21-11-9-19(10-12-21)4-3-18-5-7-20(8-6-18)15-30-14-13-28-23(33)16-30/h5-12,24,31H,13-17H2,1-2H3,(H,27,34)(H,28,33)
InChIKeyVVCQNKMNRZJXJV-UHFFFAOYSA-N
XLogP-0.23
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]phenyl]ethynyl]benzamide
CID 161089448
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
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
CID 152843376
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
CID 159981981
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide
CID 146887425
4-[2-[4-[(3-ethoxyazetidin-1-yl)methyl]phenyl]ethynyl]-3-fluoro-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 153098931
N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413456
2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413088
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
CID 157373344
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
CID 54969065
N-hydroxy-N'-methyl-2-[methyl-[4-[4-(morpholin-4-ylmethyl)phenyl]benzoyl]amino]propanediamide
CID 89413528

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide (CID 161408099) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CN3CCNC(=O)C3)cc2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
The InChIKey is VVCQNKMNRZJXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-27-25(34)24(22(32)17-31)29(2)26(35)21-11-9-19(10-12-21)4-3-18-5-7-20(8-6-18)15-30-14-13-28-23(33)16-30/h5-12,24,31H,13-17H2,1-2H3,(H,27,34)(H,28,33).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide has a molecular weight of 476.53 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 161408099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).