2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide

C21H18ClN3O4 — CID 155297586

IUPAC2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c2cc(-c3ccco3)ccc2c(=O)c2ccc(Cl)c(N(C)O)c21
InChIInChI=1S/C21H18ClN3O4/c1-23-18(26)11-25-16-10-12(17-4-3-9-29-17)5-6-13(16)21(27)14-7-8-15(22)20(19(14)25)24(2)28/h3-10,28H,11H2,1-2H3,(H,23,26)
InChIKeyIAQSLQYFRKKCMQ-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.64
Rot. Bonds4

About 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide

2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide (PubChem CID 155297586) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide
PubChem CID155297586
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c2cc(-c3ccco3)ccc2c(=O)c2ccc(Cl)c(N(C)O)c21
InChIInChI=1S/C21H18ClN3O4/c1-23-18(26)11-25-16-10-12(17-4-3-9-29-17)5-6-13(16)21(27)14-7-8-15(22)20(19(14)25)24(2)28/h3-10,28H,11H2,1-2H3,(H,23,26)
InChIKeyIAQSLQYFRKKCMQ-UHFFFAOYSA-N
XLogP3.64
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide?
The IUPAC name of 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide (CID 155297586) is 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide is CNC(=O)Cn1c2cc(-c3ccco3)ccc2c(=O)c2ccc(Cl)c(N(C)O)c21.
What is the InChIKey of 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide?
The InChIKey is IAQSLQYFRKKCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-23-18(26)11-25-16-10-12(17-4-3-9-29-17)5-6-13(16)21(27)14-7-8-15(22)20(19(14)25)24(2)28/h3-10,28H,11H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide?
2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide has a molecular weight of 411.85 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide is sourced from PubChem (CID 155297586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).