[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate

C34H40N2O7 — CID 5069479

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate
SMILESCc1ccc(C(=O)COC(=O)C(CCCCN2C(=O)C3C4CCC(C4)C3C2=O)N2C(=O)C3C4CCC(C4)C3C2=O)cc1C
InChIInChI=1S/C34H40N2O7/c1-17-6-7-19(13-18(17)2)25(37)16-43-34(42)24(36-32(40)28-22-10-11-23(15-22)29(28)33(36)41)5-3-4-12-35-30(38)26-20-8-9-21(14-20)27(26)31(35)39/h6-7,13,20-24,26-29H,3-5,8-12,14-16H2,1-2H3
InChIKeySIGCCNLIDDQUSM-UHFFFAOYSA-N
MW588.70 g/mol
LogP3.63
Rot. Bonds10

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate (PubChem CID 5069479) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate
PubChem CID5069479
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate
SMILESCc1ccc(C(=O)COC(=O)C(CCCCN2C(=O)C3C4CCC(C4)C3C2=O)N2C(=O)C3C4CCC(C4)C3C2=O)cc1C
InChIInChI=1S/C34H40N2O7/c1-17-6-7-19(13-18(17)2)25(37)16-43-34(42)24(36-32(40)28-22-10-11-23(15-22)29(28)33(36)41)5-3-4-12-35-30(38)26-20-8-9-21(14-20)27(26)31(35)39/h6-7,13,20-24,26-29H,3-5,8-12,14-16H2,1-2H3
InChIKeySIGCCNLIDDQUSM-UHFFFAOYSA-N
XLogP3.63
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate (CID 5069479) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate is Cc1ccc(C(=O)COC(=O)C(CCCCN2C(=O)C3C4CCC(C4)C3C2=O)N2C(=O)C3C4CCC(C4)C3C2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate?
The InChIKey is SIGCCNLIDDQUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O7/c1-17-6-7-19(13-18(17)2)25(37)16-43-34(42)24(36-32(40)28-22-10-11-23(15-22)29(28)33(36)41)5-3-4-12-35-30(38)26-20-8-9-21(14-20)27(26)31(35)39/h6-7,13,20-24,26-29H,3-5,8-12,14-16H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate has a molecular weight of 588.70 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2,6-bis(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanoate is sourced from PubChem (CID 5069479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).