[4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate

C31H36N2O7 — CID 53260744

IUPAC[4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
SMILESCOc1cc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c(C)c1OC1CCN(C)CC1
InChIInChI=1S/C31H36N2O7/c1-18(2)7-8-21-15-22(9-10-26(21)38-20(4)34)30(35)32-25-16-23-17-27(37-6)29(19(3)28(23)40-31(25)36)39-24-11-13-33(5)14-12-24/h7,9-10,15-17,24H,8,11-14H2,1-6H3,(H,32,35)
InChIKeyFMYKRAFLJUUNIH-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.27
Rot. Bonds8

About [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate

[4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate (PubChem CID 53260744) has the molecular formula C31H36N2O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate.

Molecular Properties

Compound Name[4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
PubChem CID53260744
Molecular FormulaC31H36N2O7
Molecular Weight548.64 g/mol
Exact Mass548.25
IUPAC Name[4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate
SMILESCOc1cc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c(C)c1OC1CCN(C)CC1
InChIInChI=1S/C31H36N2O7/c1-18(2)7-8-21-15-22(9-10-26(21)38-20(4)34)30(35)32-25-16-23-17-27(37-6)29(19(3)28(23)40-31(25)36)39-24-11-13-33(5)14-12-24/h7,9-10,15-17,24H,8,11-14H2,1-6H3,(H,32,35)
InChIKeyFMYKRAFLJUUNIH-UHFFFAOYSA-N
XLogP5.27
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The IUPAC name of [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate (CID 53260744) is [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate.
What is the SMILES notation for [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The canonical SMILES for [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate is COc1cc2cc(NC(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3)c(=O)oc2c(C)c1OC1CCN(C)CC1.
What is the InChIKey of [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
The InChIKey is FMYKRAFLJUUNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O7/c1-18(2)7-8-21-15-22(9-10-26(21)38-20(4)34)30(35)32-25-16-23-17-27(37-6)29(19(3)28(23)40-31(25)36)39-24-11-13-33(5)14-12-24/h7,9-10,15-17,24H,8,11-14H2,1-6H3,(H,32,35).
What are the key properties of [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate?
[4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate has a molecular weight of 548.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-methoxy-8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamoyl]-2-(3-methylbut-2-enyl)phenyl] acetate is sourced from PubChem (CID 53260744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).