[5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate

C21H25NO4 — CID 14277774

IUPAC[5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate
SMILESCC(=O)OCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C21H25NO4/c1-13-14(2)21(25)19(15(3)20(13)24)18(17-8-7-10-22-12-17)9-5-6-11-26-16(4)23/h7-8,10,12,18H,5-6,9,11H2,1-4H3
InChIKeyAYLXKTLSSDOULH-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.70
Rot. Bonds7

About [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate

[5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate (PubChem CID 14277774) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate.

Molecular Properties

Compound Name[5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate
PubChem CID14277774
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate
SMILESCC(=O)OCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1
InChIInChI=1S/C21H25NO4/c1-13-14(2)21(25)19(15(3)20(13)24)18(17-8-7-10-22-12-17)9-5-6-11-26-16(4)23/h7-8,10,12,18H,5-6,9,11H2,1-4H3
InChIKeyAYLXKTLSSDOULH-UHFFFAOYSA-N
XLogP3.70
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Isbogrel
CID 5284442
(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-7-pyridin-3-ylheptanoic acid
CID 9843006
3-Pyridinebutanoic acid
CID 114
Diethyl 1',4'-dihydro-2',6'-dimethyl-(3,4'-bipyridine)-3',5'-dicarboxylate
CID 100279
CV 6504
CID 93543
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
Diethyl 1,2,6-trimethyl-1,4-dihydro-4,4'-bipyridine-3,5-dicarboxylate
CID 40672
Diethyl 1',2',6'-trimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate
CID 674186
Sulcatin
CID 10329907
5-Phenyl-2-{[(pyridin-4-ylmethyl)amino]methylidene}cyclohexane-1,3-dione
CID 135447670
2-methoxyethyl 2-amino-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 655012
diethyl 2-amino-6-methyl-4-(pyridin-3-yl)-4H-pyran-3,5-dicarboxylate
CID 658707

Frequently Asked Questions

What is the IUPAC name of [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate?
The IUPAC name of [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate (CID 14277774) is [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate.
What is the SMILES notation for [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate?
The canonical SMILES for [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate is CC(=O)OCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1.
What is the InChIKey of [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate?
The InChIKey is AYLXKTLSSDOULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-14(2)21(25)19(15(3)20(13)24)18(17-8-7-10-22-12-17)9-5-6-11-26-16(4)23/h7-8,10,12,18H,5-6,9,11H2,1-4H3.
What are the key properties of [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate?
[5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate has a molecular weight of 355.43 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-pyridin-3-yl-5-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl] acetate is sourced from PubChem (CID 14277774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).