3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide

C26H24N2O9 — CID 161031650

IUPAC3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide
SMILESCC(=O)c1cc2ccc(O)cc2oc1=O.CN[C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(C)=O
InChIInChI=1S/C15H16N2O5.C11H8O4/c1-8(18)12(16-2)7-17-14(20)11-5-9-3-4-10(19)6-13(9)22-15(11)21;1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h3-6,12,16,19H,7H2,1-2H3,(H,17,20);2-5,13H,1H3/t12-;/m0./s1
InChIKeyTZRVISYLQYUVSL-YDALLXLXSA-N
MW508.48 g/mol
LogP2.11
Rot. Bonds6

About 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide

3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide (PubChem CID 161031650) has the molecular formula C26H24N2O9 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide
PubChem CID161031650
Molecular FormulaC26H24N2O9
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide
SMILESCC(=O)c1cc2ccc(O)cc2oc1=O.CN[C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(C)=O
InChIInChI=1S/C15H16N2O5.C11H8O4/c1-8(18)12(16-2)7-17-14(20)11-5-9-3-4-10(19)6-13(9)22-15(11)21;1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h3-6,12,16,19H,7H2,1-2H3,(H,17,20);2-5,13H,1H3/t12-;/m0./s1
InChIKeyTZRVISYLQYUVSL-YDALLXLXSA-N
XLogP2.11
TPSA176.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-N-[(3S)-3-(methylamino)-4-oxopentyl]-2-oxochromene-3-carboxamide
CID 146244908
N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide
CID 145271180
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
7-(diethylamino)-N-[5-(methylamino)-6-oxoheptyl]-2-oxochromene-3-carboxamide
CID 58473750
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide
CID 135121493
7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135576755
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 5413280
3-(2-bromoacetyl)-7-hydroxychromen-2-one
CID 6157272
7-hydroxy-2-oxo-N-[1-[(2,3,4,5,6-pentafluorobenzoyl)amino]ethyl]chromene-3-carboxamide
CID 19074029
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
2-[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl]oxyacetic acid
CID 20993682
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide (CID 161031650) is 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide is CC(=O)c1cc2ccc(O)cc2oc1=O.CN[C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(C)=O.
What is the InChIKey of 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide?
The InChIKey is TZRVISYLQYUVSL-YDALLXLXSA-N. The full InChI is InChI=1S/C15H16N2O5.C11H8O4/c1-8(18)12(16-2)7-17-14(20)11-5-9-3-4-10(19)6-13(9)22-15(11)21;1-6(12)9-4-7-2-3-8(13)5-10(7)15-11(9)14/h3-6,12,16,19H,7H2,1-2H3,(H,17,20);2-5,13H,1H3/t12-;/m0./s1.
What are the key properties of 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide?
3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide has a molecular weight of 508.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 161031650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).