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

C33H43N3O5 — CID 46873095

IUPAC4-[3-(dimethylamino)propoxy]-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)ccc1OCCCN(C)C
InChIInChI=1S/C33H43N3O5/c1-22(2)8-9-24-20-26(11-13-30(24)39-19-7-16-35(4)5)32(37)34-28-21-25-10-12-29(23(3)31(25)41-33(28)38)40-27-14-17-36(6)18-15-27/h8,10-13,20-21,27H,7,9,14-19H2,1-6H3,(H,34,37)
InChIKeyWBMSTGPPVGCTKG-UHFFFAOYSA-N
MW561.72 g/mol
LogP5.67
Rot. Bonds11

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

4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (PubChem CID 46873095) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
PubChem CID46873095
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Name4-[3-(dimethylamino)propoxy]-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)ccc1OCCCN(C)C
InChIInChI=1S/C33H43N3O5/c1-22(2)8-9-24-20-26(11-13-30(24)39-19-7-16-35(4)5)32(37)34-28-21-25-10-12-29(23(3)31(25)41-33(28)38)40-27-14-17-36(6)18-15-27/h8,10-13,20-21,27H,7,9,14-19H2,1-6H3,(H,34,37)
InChIKeyWBMSTGPPVGCTKG-UHFFFAOYSA-N
XLogP5.67
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (CID 46873095) is 4-[3-(dimethylamino)propoxy]-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-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-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)ccc1OCCCN(C)C.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The InChIKey is WBMSTGPPVGCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5/c1-22(2)8-9-24-20-26(11-13-30(24)39-19-7-16-35(4)5)32(37)34-28-21-25-10-12-29(23(3)31(25)41-33(28)38)40-27-14-17-36(6)18-15-27/h8,10-13,20-21,27H,7,9,14-19H2,1-6H3,(H,34,37).
What are the key properties of 4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide has a molecular weight of 561.72 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 46873095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).