[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

C27H18N2O5 — CID 41293332

IUPAC[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H18N2O5/c1-15(34-27(33)22-14-13-16-7-2-5-11-20(16)28-22)26(32)29-21-12-6-10-19-23(21)25(31)18-9-4-3-8-17(18)24(19)30/h2-15H,1H3,(H,29,32)/t15-/m1/s1
InChIKeyARMCJIGQWOZYFB-OAHLLOKOSA-N
MW450.45 g/mol
LogP4.19
Rot. Bonds4

About [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 41293332) has the molecular formula C27H18N2O5 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID41293332
Molecular FormulaC27H18N2O5
Molecular Weight450.45 g/mol
Exact Mass450.12
IUPAC Name[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H18N2O5/c1-15(34-27(33)22-14-13-16-7-2-5-11-20(16)28-22)26(32)29-21-12-6-10-19-23(21)25(31)18-9-4-3-8-17(18)24(19)30/h2-15H,1H3,(H,29,32)/t15-/m1/s1
InChIKeyARMCJIGQWOZYFB-OAHLLOKOSA-N
XLogP4.19
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
CID 7812711
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2358161
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2630739
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 7812486
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate
CID 41170561
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] quinoline-2-carboxylate
CID 8647578

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 41293332) is [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is C[C@@H](OC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is ARMCJIGQWOZYFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H18N2O5/c1-15(34-27(33)22-14-13-16-7-2-5-11-20(16)28-22)26(32)29-21-12-6-10-19-23(21)25(31)18-9-4-3-8-17(18)24(19)30/h2-15H,1H3,(H,29,32)/t15-/m1/s1.
What are the key properties of [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 450.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 41293332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).