2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione

C36H24N2O7 — CID 54691376

IUPAC2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione
SMILESCn1c(=O)c(C(CC(=O)c2cc3ccccc3oc2=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(O)c2ccccc21
InChIInChI=1S/C36H24N2O7/c1-38-28-12-6-5-11-24(28)34(42)31(35(38)43)27(18-29(39)26-16-19-8-2-7-13-30(19)45-36(26)44)37-20-14-15-23-25(17-20)33(41)22-10-4-3-9-21(22)32(23)40/h2-17,27,37,42H,18H2,1H3
InChIKeyUOQUJEAKLMSLRP-UHFFFAOYSA-N
MW596.60 g/mol
LogP5.55
Rot. Bonds6

About 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione

2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione (PubChem CID 54691376) has the molecular formula C36H24N2O7 and a molecular weight of 596.60 g/mol. Its IUPAC name is 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione
PubChem CID54691376
Molecular FormulaC36H24N2O7
Molecular Weight596.60 g/mol
Exact Mass596.16
IUPAC Name2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione
SMILESCn1c(=O)c(C(CC(=O)c2cc3ccccc3oc2=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(O)c2ccccc21
InChIInChI=1S/C36H24N2O7/c1-38-28-12-6-5-11-24(28)34(42)31(35(38)43)27(18-29(39)26-16-19-8-2-7-13-30(19)45-36(26)44)37-20-14-15-23-25(17-20)33(41)22-10-4-3-9-21(22)32(23)40/h2-17,27,37,42H,18H2,1H3
InChIKeyUOQUJEAKLMSLRP-UHFFFAOYSA-N
XLogP5.55
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-hydroxy-1-methyl-3-(2-oxochromene-3-carbonyl)quinolin-2-one
CID 137185826
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-oxochromene-3-carboxamide
CID 110745312
2-[[4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]anthracene-9,10-dione
CID 54697123
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2416616
3-[3-(1,3-benzodioxol-5-yl)-3-(4-methoxyanilino)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54710538
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylacetamide
CID 3560152
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
3-[3-(furan-2-yl)-3-[4-[hydroxy(oxido)amino]anilino]propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 163141526
4-[[(1R)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxopropyl]amino]-N-hydroxybenzeneamine oxide
CID 163159733
N-[1-(2-methylpyrazol-3-yl)propyl]-2-oxochromene-3-carboxamide
CID 171915214

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione?
The IUPAC name of 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione (CID 54691376) is 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione.
What is the SMILES notation for 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione?
The canonical SMILES for 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione is Cn1c(=O)c(C(CC(=O)c2cc3ccccc3oc2=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(O)c2ccccc21.
What is the InChIKey of 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione?
The InChIKey is UOQUJEAKLMSLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O7/c1-38-28-12-6-5-11-24(28)34(42)31(35(38)43)27(18-29(39)26-16-19-8-2-7-13-30(19)45-36(26)44)37-20-14-15-23-25(17-20)33(41)22-10-4-3-9-21(22)32(23)40/h2-17,27,37,42H,18H2,1H3.
What are the key properties of 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione?
2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione has a molecular weight of 596.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxo-3-(2-oxochromen-3-yl)propyl]amino]anthracene-9,10-dione is sourced from PubChem (CID 54691376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).