[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C27H19N3O6 — CID 30366631

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCn1nc(CC(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1=O
InChIInChI=1S/C27H19N3O6/c1-30-27(35)18-10-5-2-7-15(18)21(29-30)13-23(32)36-14-22(31)28-20-12-6-11-19-24(20)26(34)17-9-4-3-8-16(17)25(19)33/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyNOKOZJWTHOABOL-UHFFFAOYSA-N
MW481.46 g/mol
LogP2.43
Rot. Bonds5

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 30366631) has the molecular formula C27H19N3O6 and a molecular weight of 481.46 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID30366631
Molecular FormulaC27H19N3O6
Molecular Weight481.46 g/mol
Exact Mass481.13
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCn1nc(CC(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1=O
InChIInChI=1S/C27H19N3O6/c1-30-27(35)18-10-5-2-7-15(18)21(29-30)13-23(32)36-14-22(31)28-20-12-6-11-19-24(20)26(34)17-9-4-3-8-16(17)25(19)33/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyNOKOZJWTHOABOL-UHFFFAOYSA-N
XLogP2.43
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 30366631) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is Cn1nc(CC(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is NOKOZJWTHOABOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O6/c1-30-27(35)18-10-5-2-7-15(18)21(29-30)13-23(32)36-14-22(31)28-20-12-6-11-19-24(20)26(34)17-9-4-3-8-16(17)25(19)33/h2-12H,13-14H2,1H3,(H,28,31).
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 481.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 30366631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).