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

C32H41N3O5 — CID 46872861

IUPAC4-[2-(dimethylamino)ethoxy]-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)ccc1OCCN(C)C
InChIInChI=1S/C32H41N3O5/c1-21(2)7-8-23-19-25(10-12-29(23)38-18-17-34(4)5)31(36)33-27-20-24-9-11-28(22(3)30(24)40-32(27)37)39-26-13-15-35(6)16-14-26/h7,9-12,19-20,26H,8,13-18H2,1-6H3,(H,33,36)
InChIKeyQLGAMBCBWLKJCC-UHFFFAOYSA-N
MW547.70 g/mol
LogP5.28
Rot. Bonds10

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

4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (PubChem CID 46872861) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide
PubChem CID46872861
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Name4-[2-(dimethylamino)ethoxy]-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)ccc1OCCN(C)C
InChIInChI=1S/C32H41N3O5/c1-21(2)7-8-23-19-25(10-12-29(23)38-18-17-34(4)5)31(36)33-27-20-24-9-11-28(22(3)30(24)40-32(27)37)39-26-13-15-35(6)16-14-26/h7,9-12,19-20,26H,8,13-18H2,1-6H3,(H,33,36)
InChIKeyQLGAMBCBWLKJCC-UHFFFAOYSA-N
XLogP5.28
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide (CID 46872861) is 4-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-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)ccc1OCCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
The InChIKey is QLGAMBCBWLKJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-21(2)7-8-23-19-25(10-12-29(23)38-18-17-34(4)5)31(36)33-27-20-24-9-11-28(22(3)30(24)40-32(27)37)39-26-13-15-35(6)16-14-26/h7,9-12,19-20,26H,8,13-18H2,1-6H3,(H,33,36).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide?
4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide has a molecular weight of 547.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-3-(3-methylbut-2-enyl)-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]benzamide is sourced from PubChem (CID 46872861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).