7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

C21H25NO4 — CID 14277778

IUPAC7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C21H25NO4/c1-13-14(2)21(26)19(15(3)20(13)25)17(16-8-7-11-22-12-16)9-5-4-6-10-18(23)24/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyDTTLUQGMHTYYCT-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.01
Rot. Bonds8

About 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid

7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (PubChem CID 14277778) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
PubChem CID14277778
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
SMILESCC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C21H25NO4/c1-13-14(2)21(26)19(15(3)20(13)25)17(16-8-7-11-22-12-16)9-5-4-6-10-18(23)24/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyDTTLUQGMHTYYCT-UHFFFAOYSA-N
XLogP4.01
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The IUPAC name of 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid (CID 14277778) is 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid.
What is the SMILES notation for 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The canonical SMILES for 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
The InChIKey is DTTLUQGMHTYYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-14(2)21(26)19(15(3)20(13)25)17(16-8-7-11-22-12-16)9-5-4-6-10-18(23)24/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,23,24).
What are the key properties of 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid?
7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid is sourced from PubChem (CID 14277778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).