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

C32H32N2O7 — CID 3119401

IUPACphenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESO=C(COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIInChI=1S/C32H32N2O7/c35-23(17-6-2-1-3-7-17)16-41-32(40)22(34-30(38)26-20-11-12-21(15-20)27(26)31(34)39)8-4-5-13-33-28(36)24-18-9-10-19(14-18)25(24)29(33)37/h1-3,6-7,9-12,18-22,24-27H,4-5,8,13-16H2
InChIKeyDEBNVJCUUFJKGP-UHFFFAOYSA-N
MW556.62 g/mol
LogP2.57
Rot. Bonds10

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

phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate (PubChem CID 3119401) has the molecular formula C32H32N2O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.

Molecular Properties

Compound Namephenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
PubChem CID3119401
Molecular FormulaC32H32N2O7
Molecular Weight556.62 g/mol
Exact Mass556.22
IUPAC Namephenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESO=C(COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1
InChIInChI=1S/C32H32N2O7/c35-23(17-6-2-1-3-7-17)16-41-32(40)22(34-30(38)26-20-11-12-21(15-20)27(26)31(34)39)8-4-5-13-33-28(36)24-18-9-10-19(14-18)25(24)29(33)37/h1-3,6-7,9-12,18-22,24-27H,4-5,8,13-16H2
InChIKeyDEBNVJCUUFJKGP-UHFFFAOYSA-N
XLogP2.57
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The IUPAC name of phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate (CID 3119401) is phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.
What is the SMILES notation for phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The canonical SMILES for phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is O=C(COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1.
What is the InChIKey of phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The InChIKey is DEBNVJCUUFJKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O7/c35-23(17-6-2-1-3-7-17)16-41-32(40)22(34-30(38)26-20-11-12-21(15-20)27(26)31(34)39)8-4-5-13-33-28(36)24-18-9-10-19(14-18)25(24)29(33)37/h1-3,6-7,9-12,18-22,24-27H,4-5,8,13-16H2.
What are the key properties of phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate has a molecular weight of 556.62 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is sourced from PubChem (CID 3119401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).