6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

C23H26N2O3 — CID 6462906

IUPAC6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN3CCN(c4cccc(C)c4)C(C)C3)c2c1
InChIInChI=1S/C23H26N2O3/c1-16-5-4-6-19(11-16)25-10-9-24(14-17(25)2)15-18-12-23(26)28-22-8-7-20(27-3)13-21(18)22/h4-8,11-13,17H,9-10,14-15H2,1-3H3
InChIKeyLGOBPEXYLJECQF-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.82
Rot. Bonds4

About 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one

6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 6462906) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID6462906
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc2oc(=O)cc(CN3CCN(c4cccc(C)c4)C(C)C3)c2c1
InChIInChI=1S/C23H26N2O3/c1-16-5-4-6-19(11-16)25-10-9-24(14-17(25)2)15-18-12-23(26)28-22-8-7-20(27-3)13-21(18)22/h4-8,11-13,17H,9-10,14-15H2,1-3H3
InChIKeyLGOBPEXYLJECQF-UHFFFAOYSA-N
XLogP3.82
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 6462906) is 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is COc1ccc2oc(=O)cc(CN3CCN(c4cccc(C)c4)C(C)C3)c2c1.
What is the InChIKey of 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is LGOBPEXYLJECQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-5-4-6-19(11-16)25-10-9-24(14-17(25)2)15-18-12-23(26)28-22-8-7-20(27-3)13-21(18)22/h4-8,11-13,17H,9-10,14-15H2,1-3H3.
What are the key properties of 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one?
6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 378.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 6462906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).