N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide

C25H23NO3 — CID 4034251

IUPACN-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc21
InChIInChI=1S/C25H23NO3/c27-22-17-4-1-2-5-18(17)23(28)21-19(22)6-3-7-20(21)26-24(29)25-11-14-8-15(12-25)10-16(9-14)13-25/h1-7,14-16H,8-13H2,(H,26,29)
InChIKeyGJAFQBINJSXXDV-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.62
Rot. Bonds2

About N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide

N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide (PubChem CID 4034251) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide
PubChem CID4034251
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC NameN-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide
SMILESO=C1c2ccccc2C(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc21
InChIInChI=1S/C25H23NO3/c27-22-17-4-1-2-5-18(17)23(28)21-19(22)6-3-7-20(21)26-24(29)25-11-14-8-15(12-25)10-16(9-14)13-25/h1-7,14-16H,8-13H2,(H,26,29)
InChIKeyGJAFQBINJSXXDV-UHFFFAOYSA-N
XLogP4.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide?
The IUPAC name of N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide (CID 4034251) is N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide is O=C1c2ccccc2C(=O)c2c(NC(=O)C34CC5CC(CC(C5)C3)C4)cccc21.
What is the InChIKey of N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide?
The InChIKey is GJAFQBINJSXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-22-17-4-1-2-5-18(17)23(28)21-19(22)6-3-7-20(21)26-24(29)25-11-14-8-15(12-25)10-16(9-14)13-25/h1-7,14-16H,8-13H2,(H,26,29).
What are the key properties of N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide?
N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 4034251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).