N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

C33H32FN3O5 — CID 44523246

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H32FN3O5/c1-37(20-21-11-16-28(40-2)29(19-21)41-3)17-6-18-42-23-14-12-22(13-15-23)35-33(39)26-9-4-7-24-30(26)36-31-25(32(24)38)8-5-10-27(31)34/h4-5,7-16,19H,6,17-18,20H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyPDRZEJQPKYJNPH-UHFFFAOYSA-N
MW569.63 g/mol
LogP5.99
Rot. Bonds11

About N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (PubChem CID 44523246) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
PubChem CID44523246
Molecular FormulaC33H32FN3O5
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H32FN3O5/c1-37(20-21-11-16-28(40-2)29(19-21)41-3)17-6-18-42-23-14-12-22(13-15-23)35-33(39)26-9-4-7-24-30(26)36-31-25(32(24)38)8-5-10-27(31)34/h4-5,7-16,19H,6,17-18,20H2,1-3H3,(H,35,39)(H,36,38)
InChIKeyPDRZEJQPKYJNPH-UHFFFAOYSA-N
XLogP5.99
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770157
N-[4-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770051
N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024
N-[3-[(dimethylamino)methyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 167965304
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-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770089
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 10008159
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770125
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770148
N-[4-[3-(3,4-dimethoxy-N-methylanilino)propoxy]phenyl]-9-oxothioxanthene-4-carboxamide
CID 57089519
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-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (CID 44523246) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is PDRZEJQPKYJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-37(20-21-11-16-28(40-2)29(19-21)41-3)17-6-18-42-23-14-12-22(13-15-23)35-33(39)26-9-4-7-24-30(26)36-31-25(32(24)38)8-5-10-27(31)34/h4-5,7-16,19H,6,17-18,20H2,1-3H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 44523246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).