[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate

C22H14N2O5 — CID 3592243

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H14N2O5/c25-18(12-29-22(28)13-8-10-23-11-9-13)24-17-7-3-6-16-19(17)21(27)15-5-2-1-4-14(15)20(16)26/h1-11H,12H2,(H,24,25)
InChIKeyAWJPAFBIIOJIKW-UHFFFAOYSA-N
MW386.36 g/mol
LogP2.65
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 3592243) has the molecular formula C22H14N2O5 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID3592243
Molecular FormulaC22H14N2O5
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H14N2O5/c25-18(12-29-22(28)13-8-10-23-11-9-13)24-17-7-3-6-16-19(17)21(27)15-5-2-1-4-14(15)20(16)26/h1-11H,12H2,(H,24,25)
InChIKeyAWJPAFBIIOJIKW-UHFFFAOYSA-N
XLogP2.65
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.65
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

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871910
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-bromobenzoate
CID 3678328
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 4692428
[2-(2-acetylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2408217
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 18162351
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 3692079
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42967790
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223777
methyl 4-[(9,10-dioxoanthracen-1-yl)carbamoyl]benzoate
CID 4138390
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate (CID 3592243) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is AWJPAFBIIOJIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O5/c25-18(12-29-22(28)13-8-10-23-11-9-13)24-17-7-3-6-16-19(17)21(27)15-5-2-1-4-14(15)20(16)26/h1-11H,12H2,(H,24,25).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 3592243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).