6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one

C22H29N3O4 — CID 86977980

IUPAC6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(CN3CCN(CC(=O)N4CCCC4)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C22H29N3O4/c1-2-16-11-18-17(12-22(28)29-20(18)13-19(16)26)14-23-7-9-24(10-8-23)15-21(27)25-5-3-4-6-25/h11-13,26H,2-10,14-15H2,1H3
InChIKeyYKHJFMSNHCSOGD-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.80
Rot. Bonds5

About 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one

6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 86977980) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID86977980
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2c(CN3CCN(CC(=O)N4CCCC4)CC3)cc(=O)oc2cc1O
InChIInChI=1S/C22H29N3O4/c1-2-16-11-18-17(12-22(28)29-20(18)13-19(16)26)14-23-7-9-24(10-8-23)15-21(27)25-5-3-4-6-25/h11-13,26H,2-10,14-15H2,1H3
InChIKeyYKHJFMSNHCSOGD-UHFFFAOYSA-N
XLogP1.80
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 99774676
4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55498959
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
6-ethyl-7-hydroxy-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446257
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446259
4-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 47810477

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one (CID 86977980) is 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one is CCc1cc2c(CN3CCN(CC(=O)N4CCCC4)CC3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is YKHJFMSNHCSOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-2-16-11-18-17(12-22(28)29-20(18)13-19(16)26)14-23-7-9-24(10-8-23)15-21(27)25-5-3-4-6-25/h11-13,26H,2-10,14-15H2,1H3.
What are the key properties of 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 399.49 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 86977980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).