4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one

C24H27N3O4 — CID 171908164

IUPAC4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCN(c4cccnc4)CC3)c12
InChIInChI=1S/C24H27N3O4/c1-4-18-14-22(28)31-21-13-16(2)12-20(23(18)21)30-17(3)24(29)27-10-8-26(9-11-27)19-6-5-7-25-15-19/h5-7,12-15,17H,4,8-11H2,1-3H3
InChIKeyHLRDWVSWFITJJF-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.17
Rot. Bonds5

About 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one

4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one (PubChem CID 171908164) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
PubChem CID171908164
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCN(c4cccnc4)CC3)c12
InChIInChI=1S/C24H27N3O4/c1-4-18-14-22(28)31-21-13-16(2)12-20(23(18)21)30-17(3)24(29)27-10-8-26(9-11-27)19-6-5-7-25-15-19/h5-7,12-15,17H,4,8-11H2,1-3H3
InChIKeyHLRDWVSWFITJJF-UHFFFAOYSA-N
XLogP3.17
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]oxy-4-ethyl-7-methylchromen-2-one
CID 171386494
4,7-dimethyl-5-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]oxychromen-2-one
CID 7643801
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
methyl (1S,5R)-3-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 171913156
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
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
2-naphthalen-2-yloxy-1-(4-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 70777331
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
N-(cyclopropylmethyl)-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy-N-methylpropanamide
CID 171910404
N-(pyridin-3-ylmethyl)-2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxypropanamide
CID 4976305

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
The IUPAC name of 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one (CID 171908164) is 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
The canonical SMILES for 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one is CCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)N3CCN(c4cccnc4)CC3)c12.
What is the InChIKey of 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
The InChIKey is HLRDWVSWFITJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-18-14-22(28)31-21-13-16(2)12-20(23(18)21)30-17(3)24(29)27-10-8-26(9-11-27)19-6-5-7-25-15-19/h5-7,12-15,17H,4,8-11H2,1-3H3.
What are the key properties of 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one?
4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one has a molecular weight of 421.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-methyl-5-[1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]oxychromen-2-one is sourced from PubChem (CID 171908164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).