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

C36H38FN3O4 — CID 139770051

IUPACN-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCCCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C36H38FN3O4/c1-40(23-25-16-19-31(43-2)32(21-25)44-3)20-6-4-5-9-24-14-17-27(18-15-24)38-33(41)22-26-10-7-11-28-34(26)39-35-29(36(28)42)12-8-13-30(35)37/h7-8,10-19,21H,4-6,9,20,22-23H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyLILSTGRUMPKVFB-UHFFFAOYSA-N
MW595.72 g/mol
LogP6.86
Rot. Bonds13

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

N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770051) has the molecular formula C36H38FN3O4 and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770051
Molecular FormulaC36H38FN3O4
Molecular Weight595.72 g/mol
Exact Mass595.28
IUPAC NameN-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCCCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C36H38FN3O4/c1-40(23-25-16-19-31(43-2)32(21-25)44-3)20-6-4-5-9-24-14-17-27(18-15-24)38-33(41)22-26-10-7-11-28-34(26)39-35-29(36(28)42)12-8-13-30(35)37/h7-8,10-19,21H,4-6,9,20,22-23H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyLILSTGRUMPKVFB-UHFFFAOYSA-N
XLogP6.86
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770125
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770089
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770115
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770157
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770061
N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]-2-methoxyphenyl]-2-(5-methyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770120
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770148
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-(4-fluorophenyl)propanamide
CID 113122095
5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974511

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide (CID 139770051) is N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCCCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is LILSTGRUMPKVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN3O4/c1-40(23-25-16-19-31(43-2)32(21-25)44-3)20-6-4-5-9-24-14-17-27(18-15-24)38-33(41)22-26-10-7-11-28-34(26)39-35-29(36(28)42)12-8-13-30(35)37/h7-8,10-19,21H,4-6,9,20,22-23H2,1-3H3,(H,38,41)(H,39,42).
What are the key properties of N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 595.72 g/mol, XLogP of 6.86, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).