[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate

C30H24N2O5 — CID 41170561

IUPAC[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate
SMILESCc1nc2ccccc2c(C)c1CC(=O)O[C@@H](C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H24N2O5/c1-16-19-9-6-7-13-24(19)31-17(2)23(16)15-26(33)37-18(3)30(36)32-25-14-8-12-22-27(25)29(35)21-11-5-4-10-20(21)28(22)34/h4-14,18H,15H2,1-3H3,(H,32,36)/t18-/m0/s1
InChIKeyNXVKHWCDQQHQBG-SFHVURJKSA-N
MW492.53 g/mol
LogP4.74
Rot. Bonds5

About [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate

[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate (PubChem CID 41170561) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate
PubChem CID41170561
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate
SMILESCc1nc2ccccc2c(C)c1CC(=O)O[C@@H](C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C30H24N2O5/c1-16-19-9-6-7-13-24(19)31-17(2)23(16)15-26(33)37-18(3)30(36)32-25-14-8-12-22-27(25)29(35)21-11-5-4-10-20(21)28(22)34/h4-14,18H,15H2,1-3H3,(H,32,36)/t18-/m0/s1
InChIKeyNXVKHWCDQQHQBG-SFHVURJKSA-N
XLogP4.74
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 43028275
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 43028331
2-(2,4-dimethylquinolin-3-yl)-N-(2-ethylphenyl)acetamide
CID 8839348
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939064
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 41319913
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819370
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 46814038
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
N-(2-bromophenyl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 31289097

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate?
The IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate (CID 41170561) is [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate.
What is the SMILES notation for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate?
The canonical SMILES for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate is Cc1nc2ccccc2c(C)c1CC(=O)O[C@@H](C)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate?
The InChIKey is NXVKHWCDQQHQBG-SFHVURJKSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-16-19-9-6-7-13-24(19)31-17(2)23(16)15-26(33)37-18(3)30(36)32-25-14-8-12-22-27(25)29(35)21-11-5-4-10-20(21)28(22)34/h4-14,18H,15H2,1-3H3,(H,32,36)/t18-/m0/s1.
What are the key properties of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate?
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate has a molecular weight of 492.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylquinolin-3-yl)acetate is sourced from PubChem (CID 41170561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).