2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid

C24H26N2O6 — CID 649945

IUPAC2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid
SMILESO=C(O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C24H26N2O6/c27-20-16-11-4-5-12(9-11)17(16)21(28)25(20)8-2-1-3-15(24(31)32)26-22(29)18-13-6-7-14(10-13)19(18)23(26)30/h4-7,11-19H,1-3,8-10H2,(H,31,32)
InChIKeyQVQQYVHBVKGSMN-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.22
Rot. Bonds7

About 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid

2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid (PubChem CID 649945) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid
PubChem CID649945
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid
SMILESO=C(O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C24H26N2O6/c27-20-16-11-4-5-12(9-11)17(16)21(28)25(20)8-2-1-3-15(24(31)32)26-22(29)18-13-6-7-14(10-13)19(18)23(26)30/h4-7,11-19H,1-3,8-10H2,(H,31,32)
InChIKeyQVQQYVHBVKGSMN-UHFFFAOYSA-N
XLogP1.22
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid?
The IUPAC name of 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid (CID 649945) is 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid.
What is the SMILES notation for 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid?
The canonical SMILES for 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid is O=C(O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid?
The InChIKey is QVQQYVHBVKGSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c27-20-16-11-4-5-12(9-11)17(16)21(28)25(20)8-2-1-3-15(24(31)32)26-22(29)18-13-6-7-14(10-13)19(18)23(26)30/h4-7,11-19H,1-3,8-10H2,(H,31,32).
What are the key properties of 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid?
2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid has a molecular weight of 438.48 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoic acid is sourced from PubChem (CID 649945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).