4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide

C28H32N2O5 — CID 46873512

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C28H32N2O5/c1-17(2)5-6-19-15-21(7-9-24(19)31)27(32)29-23-16-20-8-10-25(18(3)26(20)35-28(23)33)34-22-11-13-30(4)14-12-22/h5,7-10,15-16,22,31H,6,11-14H2,1-4H3,(H,29,32)
InChIKeyXEFUSHUCOSKEBG-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.04
Rot. Bonds6

About 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide

4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (PubChem CID 46873512) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
PubChem CID46873512
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C28H32N2O5/c1-17(2)5-6-19-15-21(7-9-24(19)31)27(32)29-23-16-20-8-10-25(18(3)26(20)35-28(23)33)34-22-11-13-30(4)14-12-22/h5,7-10,15-16,22,31H,6,11-14H2,1-4H3,(H,29,32)
InChIKeyXEFUSHUCOSKEBG-UHFFFAOYSA-N
XLogP5.04
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (CID 46873512) is 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The InChIKey is XEFUSHUCOSKEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17(2)5-6-19-15-21(7-9-24(19)31)27(32)29-23-16-20-8-10-25(18(3)26(20)35-28(23)33)34-22-11-13-30(4)14-12-22/h5,7-10,15-16,22,31H,6,11-14H2,1-4H3,(H,29,32).
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide has a molecular weight of 476.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 46873512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).