3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide

C22H20N2O5 — CID 14667228

IUPAC3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
SMILESC#CCNC(=O)CN(C)C(=O)CCc1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H20N2O5/c1-3-10-23-21(27)13-24(2)22(28)9-8-16-17-6-4-14(25)11-19(17)29-20-12-15(26)5-7-18(16)20/h1,4-7,11-12,25H,8-10,13H2,2H3,(H,23,27)
InChIKeyBUXMICQGYKOVFC-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.74
Rot. Bonds6

About 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide

3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide (PubChem CID 14667228) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
PubChem CID14667228
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
SMILESC#CCNC(=O)CN(C)C(=O)CCc1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H20N2O5/c1-3-10-23-21(27)13-24(2)22(28)9-8-16-17-6-4-14(25)11-19(17)29-20-12-15(26)5-7-18(16)20/h1,4-7,11-12,25H,8-10,13H2,2H3,(H,23,27)
InChIKeyBUXMICQGYKOVFC-UHFFFAOYSA-N
XLogP1.74
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate
CID 88578532
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid
CID 161358558
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
CID 92523824
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The IUPAC name of 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide (CID 14667228) is 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide.
What is the SMILES notation for 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The canonical SMILES for 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide is C#CCNC(=O)CN(C)C(=O)CCc1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
The InChIKey is BUXMICQGYKOVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-3-10-23-21(27)13-24(2)22(28)9-8-16-17-6-4-14(25)11-19(17)29-20-12-15(26)5-7-18(16)20/h1,4-7,11-12,25H,8-10,13H2,2H3,(H,23,27).
What are the key properties of 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide?
3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide has a molecular weight of 392.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-6-oxoxanthen-9-yl)-N-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide is sourced from PubChem (CID 14667228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).