N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide

C36H36FN3O6 — CID 139770117

IUPACN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1cc(OCCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C36H36FN3O6/c1-43-30-20-25(46-16-6-14-40-15-13-22-17-31(44-2)32(45-3)18-24(22)21-40)11-12-29(30)38-33(41)19-23-7-4-8-26-34(23)39-35-27(36(26)42)9-5-10-28(35)37/h4-5,7-12,17-18,20H,6,13-16,19,21H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyVQZURGZPGTVTLX-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.85
Rot. Bonds11

About N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide

N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770117) has the molecular formula C36H36FN3O6 and a molecular weight of 625.70 g/mol. Its IUPAC name is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770117
Molecular FormulaC36H36FN3O6
Molecular Weight625.70 g/mol
Exact Mass625.26
IUPAC NameN-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1cc(OCCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(F)c3[nH]c12
InChIInChI=1S/C36H36FN3O6/c1-43-30-20-25(46-16-6-14-40-15-13-22-17-31(44-2)32(45-3)18-24(22)21-40)11-12-29(30)38-33(41)19-23-7-4-8-26-34(23)39-35-27(36(26)42)9-5-10-28(35)37/h4-5,7-12,17-18,20H,6,13-16,19,21H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyVQZURGZPGTVTLX-UHFFFAOYSA-N
XLogP5.85
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.85
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (CID 139770117) is N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is COc1cc(OCCCN2CCc3cc(OC)c(OC)cc3C2)ccc1NC(=O)Cc1cccc2c(=O)c3cccc(F)c3[nH]c12.
What is the InChIKey of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is VQZURGZPGTVTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O6/c1-43-30-20-25(46-16-6-14-40-15-13-22-17-31(44-2)32(45-3)18-24(22)21-40)11-12-29(30)38-33(41)19-23-7-4-8-26-34(23)39-35-27(36(26)42)9-5-10-28(35)37/h4-5,7-12,17-18,20H,6,13-16,19,21H2,1-3H3,(H,38,41)(H,39,42).
What are the key properties of N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 625.70 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propoxy]-2-methoxyphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).