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

C28H34N2O5 — CID 71541404

IUPAC4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccc(O)c(CCC(C)C)c3)c(=O)oc12
InChIInChI=1S/C28H34N2O5/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/h7-10,15-17,22,31H,5-6,11-14H2,1-4H3,(H,29,32)
InChIKeyQEBCRXLOLHSCAR-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.12
Rot. Bonds7

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

4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (PubChem CID 71541404) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
PubChem CID71541404
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccc(O)c(CCC(C)C)c3)c(=O)oc12
InChIInChI=1S/C28H34N2O5/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/h7-10,15-17,22,31H,5-6,11-14H2,1-4H3,(H,29,32)
InChIKeyQEBCRXLOLHSCAR-UHFFFAOYSA-N
XLogP5.12
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
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4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
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4-methoxy-N-(8-methoxy-2-oxo-7-piperidin-3-yloxychromen-3-yl)-3-(3-methoxyphenyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The IUPAC name of 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (CID 71541404) is 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide is Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccc(O)c(CCC(C)C)c3)c(=O)oc12.
What is the InChIKey of 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The InChIKey is QEBCRXLOLHSCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/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/h7-10,15-17,22,31H,5-6,11-14H2,1-4H3,(H,29,32).
What are the key properties of 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 71541404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).