N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide

C35H36FN3O6 — CID 139770123

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C35H36FN3O6/c1-39(21-22-12-15-29(42-2)31(18-22)44-4)16-7-17-45-24-13-14-28(30(20-24)43-3)37-32(40)19-23-8-5-9-25-33(23)38-34-26(35(25)41)10-6-11-27(34)36/h5-6,8-15,18,20H,7,16-17,19,21H2,1-4H3,(H,37,40)(H,38,41)
InChIKeyKNMVCAIDNAFTQE-UHFFFAOYSA-N
MW613.69 g/mol
LogP5.93
Rot. Bonds13

About N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770123) has the molecular formula C35H36FN3O6 and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770123
Molecular FormulaC35H36FN3O6
Molecular Weight613.69 g/mol
Exact Mass613.26
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C35H36FN3O6/c1-39(21-22-12-15-29(42-2)31(18-22)44-4)16-7-17-45-24-13-14-28(30(20-24)43-3)37-32(40)19-23-8-5-9-25-33(23)38-34-26(35(25)41)10-6-11-27(34)36/h5-6,8-15,18,20H,7,16-17,19,21H2,1-4H3,(H,37,40)(H,38,41)
InChIKeyKNMVCAIDNAFTQE-UHFFFAOYSA-N
XLogP5.93
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide 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 N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (CID 139770123) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is COc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(F)c3[nH]c12.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is KNMVCAIDNAFTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O6/c1-39(21-22-12-15-29(42-2)31(18-22)44-4)16-7-17-45-24-13-14-28(30(20-24)43-3)37-32(40)19-23-8-5-9-25-33(23)38-34-26(35(25)41)10-6-11-27(34)36/h5-6,8-15,18,20H,7,16-17,19,21H2,1-4H3,(H,37,40)(H,38,41).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 613.69 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).