[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

C28H26ClNO5 — CID 3451101

IUPAC[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H26ClNO5/c1-15(35-26(34)27-10-16-8-17(11-27)13-28(29,12-16)14-27)25(33)30-18-6-7-21-22(9-18)24(32)20-5-3-2-4-19(20)23(21)31/h2-7,9,15-17H,8,10-14H2,1H3,(H,30,33)
InChIKeyFRJSGEMBBRRKNY-UHFFFAOYSA-N
MW491.97 g/mol
LogP4.91
Rot. Bonds4

About [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (PubChem CID 3451101) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
PubChem CID3451101
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H26ClNO5/c1-15(35-26(34)27-10-16-8-17(11-27)13-28(29,12-16)14-27)25(33)30-18-6-7-21-22(9-18)24(32)20-5-3-2-4-19(20)23(21)31/h2-7,9,15-17H,8,10-14H2,1H3,(H,30,33)
InChIKeyFRJSGEMBBRRKNY-UHFFFAOYSA-N
XLogP4.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 26057888
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901596
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448009
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42896474
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361133
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018793

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (CID 3451101) is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate is CC(OC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The InChIKey is FRJSGEMBBRRKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-15(35-26(34)27-10-16-8-17(11-27)13-28(29,12-16)14-27)25(33)30-18-6-7-21-22(9-18)24(32)20-5-3-2-4-19(20)23(21)31/h2-7,9,15-17H,8,10-14H2,1H3,(H,30,33).
What are the key properties of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate has a molecular weight of 491.97 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 3451101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).