[4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate

C25H37N5O6 — CID 174206576

IUPAC[4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Oc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)OC(C)CC1N(C)C
InChIInChI=1S/C25H37N5O6/c1-17-15-22(29(3)4)24(35-18(2)31)25(34-17)36-20-12-10-19(11-13-20)21-16-30(28-26-21)14-8-6-5-7-9-23(32)27-33/h10-13,16-17,22,24-25,33H,5-9,14-15H2,1-4H3,(H,27,32)
InChIKeyAHWZDOZLVSUVMA-UHFFFAOYSA-N
MW503.60 g/mol
LogP2.78
Rot. Bonds12

About [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate

[4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate (PubChem CID 174206576) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate
PubChem CID174206576
Molecular FormulaC25H37N5O6
Molecular Weight503.60 g/mol
Exact Mass503.27
IUPAC Name[4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(Oc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)OC(C)CC1N(C)C
InChIInChI=1S/C25H37N5O6/c1-17-15-22(29(3)4)24(35-18(2)31)25(34-17)36-20-12-10-19(11-13-20)21-16-30(28-26-21)14-8-6-5-7-9-23(32)27-33/h10-13,16-17,22,24-25,33H,5-9,14-15H2,1-4H3,(H,27,32)
InChIKeyAHWZDOZLVSUVMA-UHFFFAOYSA-N
XLogP2.78
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-[(2R)-3-hydroxy-6-methyloxan-2-yl]oxyphenyl]triazol-1-yl]hexanamide
CID 164565007
N-hydroxy-7-[4-(4-pyridin-4-ylphenyl)triazol-1-yl]heptanamide
CID 44585272
7-[4-[4-[(2R)-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]triazol-1-yl]heptanamide
CID 164565038
6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
CID 89309038
7-[4-[4-[(4-amino-5-methyl-2-oxopyrimidin-1-yl)methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
CID 141482853
6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
CID 25150906
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[1-[8-(hydroxyamino)-8-oxooctyl]triazol-4-yl]benzamide
CID 177295489
[(3R)-4-(dimethylamino)-2-iodooxy-6-methyloxan-3-yl] acetate
CID 145284278
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678
5-[4-[4-[2-(2-methylpentan-3-ylamino)-2-oxoethoxy]phenyl]triazol-1-yl]pentanoic acid
CID 166325865
7-[4-[3-[[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
CID 89308947
[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate
CID 155214476

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate?
The IUPAC name of [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate (CID 174206576) is [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate?
The canonical SMILES for [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate is CC(=O)OC1C(Oc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)OC(C)CC1N(C)C.
What is the InChIKey of [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate?
The InChIKey is AHWZDOZLVSUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-17-15-22(29(3)4)24(35-18(2)31)25(34-17)36-20-12-10-19(11-13-20)21-16-30(28-26-21)14-8-6-5-7-9-23(32)27-33/h10-13,16-17,22,24-25,33H,5-9,14-15H2,1-4H3,(H,27,32).
What are the key properties of [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate?
[4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate has a molecular weight of 503.60 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-[4-[1-[7-(hydroxyamino)-7-oxoheptyl]triazol-4-yl]phenoxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 174206576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).