[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C22H18ClNO5 — CID 9018368

IUPAC[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C1CC1
InChIInChI=1S/C22H18ClNO5/c1-11(12-6-7-12)24-17(25)10-29-22(28)16-9-8-15-18(19(16)23)21(27)14-5-3-2-4-13(14)20(15)26/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyGBQFHTCENUUUHX-LLVKDONJSA-N
MW411.84 g/mol
LogP3.19
Rot. Bonds5

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

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 9018368) has the molecular formula C22H18ClNO5 and a molecular weight of 411.84 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID9018368
Molecular FormulaC22H18ClNO5
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C1CC1
InChIInChI=1S/C22H18ClNO5/c1-11(12-6-7-12)24-17(25)10-29-22(28)16-9-8-15-18(19(16)23)21(27)14-5-3-2-4-13(14)20(15)26/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,24,25)/t11-/m1/s1
InChIKeyGBQFHTCENUUUHX-LLVKDONJSA-N
XLogP3.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
CID 9018942
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286430
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197591
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4181401
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849352
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 8849351

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 9018368) is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C1CC1.
What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is GBQFHTCENUUUHX-LLVKDONJSA-N. The full InChI is InChI=1S/C22H18ClNO5/c1-11(12-6-7-12)24-17(25)10-29-22(28)16-9-8-15-18(19(16)23)21(27)14-5-3-2-4-13(14)20(15)26/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,24,25)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 411.84 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 9018368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).