[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

C25H23NO5 — CID 3281750

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H23NO5/c27-22(13-31-23(28)11-16-10-14-5-6-15(16)9-14)26-17-7-8-20-21(12-17)25(30)19-4-2-1-3-18(19)24(20)29/h1-4,7-8,12,14-16H,5-6,9-11,13H2,(H,26,27)
InChIKeySVDOVKLHPMAMBM-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.77
Rot. Bonds5

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 3281750) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID3281750
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
SMILESO=C(COC(=O)CC1CC2CCC1C2)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H23NO5/c27-22(13-31-23(28)11-16-10-14-5-6-15(16)9-14)26-17-7-8-20-21(12-17)25(30)19-4-2-1-3-18(19)24(20)29/h1-4,7-8,12,14-16H,5-6,9-11,13H2,(H,26,27)
InChIKeySVDOVKLHPMAMBM-UHFFFAOYSA-N
XLogP3.77
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate (CID 3281750) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is O=C(COC(=O)CC1CC2CCC1C2)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is SVDOVKLHPMAMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c27-22(13-31-23(28)11-16-10-14-5-6-15(16)9-14)26-17-7-8-20-21(12-17)25(30)19-4-2-1-3-18(19)24(20)29/h1-4,7-8,12,14-16H,5-6,9-11,13H2,(H,26,27).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 417.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 3281750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).