7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one

C17H22N2O4 — CID 5289738

IUPAC7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12
InChIInChI=1S/C17H22N2O4/c1-12-10-16(22)23-17-13(12)2-3-15(21)14(17)11-19-6-4-18(5-7-19)8-9-20/h2-3,10,20-21H,4-9,11H2,1H3
InChIKeySCTSSAKKVILHNG-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.92
Rot. Bonds4

About 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one

7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one (PubChem CID 5289738) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one
PubChem CID5289738
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12
InChIInChI=1S/C17H22N2O4/c1-12-10-16(22)23-17-13(12)2-3-15(21)14(17)11-19-6-4-18(5-7-19)8-9-20/h2-3,10,20-21H,4-9,11H2,1H3
InChIKeySCTSSAKKVILHNG-UHFFFAOYSA-N
XLogP0.92
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one?
The IUPAC name of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one (CID 5289738) is 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one?
The canonical SMILES for 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one is Cc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one?
The InChIKey is SCTSSAKKVILHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12-10-16(22)23-17-13(12)2-3-15(21)14(17)11-19-6-4-18(5-7-19)8-9-20/h2-3,10,20-21H,4-9,11H2,1H3.
What are the key properties of 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one?
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one has a molecular weight of 318.37 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-methylchromen-2-one is sourced from PubChem (CID 5289738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).