[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C24H23NO5 — CID 7969722

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H23NO5/c1-14-7-2-5-12-19(14)25-20(26)13-30-24(29)18-11-6-10-17-21(18)23(28)16-9-4-3-8-15(16)22(17)27/h3-4,6,8-11,14,19H,2,5,7,12-13H2,1H3,(H,25,26)/t14-,19+/m0/s1
InChIKeyKLWCMMNIZMLSMK-IFXJQAMLSA-N
MW405.45 g/mol
LogP3.31
Rot. Bonds4

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 7969722) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID7969722
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H23NO5/c1-14-7-2-5-12-19(14)25-20(26)13-30-24(29)18-11-6-10-17-21(18)23(28)16-9-4-3-8-15(16)22(17)27/h3-4,6,8-11,14,19H,2,5,7,12-13H2,1H3,(H,25,26)/t14-,19+/m0/s1
InChIKeyKLWCMMNIZMLSMK-IFXJQAMLSA-N
XLogP3.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407623
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 46815202
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247682
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605381
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2488552
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 7359915

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 7969722) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is KLWCMMNIZMLSMK-IFXJQAMLSA-N. The full InChI is InChI=1S/C24H23NO5/c1-14-7-2-5-12-19(14)25-20(26)13-30-24(29)18-11-6-10-17-21(18)23(28)16-9-4-3-8-15(16)22(17)27/h3-4,6,8-11,14,19H,2,5,7,12-13H2,1H3,(H,25,26)/t14-,19+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 7969722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).