5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one

C21H26N2O5 — CID 171386494

IUPAC5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCN(C(C)=O)CC3)c12
InChIInChI=1S/C21H26N2O5/c1-5-16-12-19(25)28-18-11-13(2)10-17(20(16)18)27-14(3)21(26)23-8-6-22(7-9-23)15(4)24/h10-12,14H,5-9H2,1-4H3
InChIKeyQLFYEBTWOWNESJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.12
Rot. Bonds4

About 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one

5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one (PubChem CID 171386494) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one.

Molecular Properties

Compound Name5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
PubChem CID171386494
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCN(C(C)=O)CC3)c12
InChIInChI=1S/C21H26N2O5/c1-5-16-12-19(25)28-18-11-13(2)10-17(20(16)18)27-14(3)21(26)23-8-6-22(7-9-23)15(4)24/h10-12,14H,5-9H2,1-4H3
InChIKeyQLFYEBTWOWNESJ-UHFFFAOYSA-N
XLogP2.12
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3,3-difluoropyrrolidin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171913046
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
2-[1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]piperidin-4-yl]-N,N-dimethylacetamide
CID 172655896
4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 171908164
acetic acid;5-[1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 172896491
methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 171913156
5-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 7002000
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 7643801
N-(cyclopropylmethyl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-methylpropanamide
CID 171910404
2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]propanoic acid
CID 3664519
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
CID 71949437

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
The IUPAC name of 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one (CID 171386494) is 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one.
What is the SMILES notation for 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
The canonical SMILES for 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one is CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCN(C(C)=O)CC3)c12.
What is the InChIKey of 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
The InChIKey is QLFYEBTWOWNESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-16-12-19(25)28-18-11-13(2)10-17(20(16)18)27-14(3)21(26)23-8-6-22(7-9-23)15(4)24/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one?
5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one has a molecular weight of 386.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one is sourced from PubChem (CID 171386494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).