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

C34H34N4O6 — CID 139770115

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc([N+](=O)[O-])c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H34N4O6/c1-37(21-23-14-17-29(43-2)30(19-23)44-3)18-6-7-22-12-15-25(16-13-22)35-31(39)20-24-8-4-9-26-32(24)36-33-27(34(26)40)10-5-11-28(33)38(41)42/h4-5,8-17,19H,6-7,18,20-21H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyYCSFPRXJMBOWLK-UHFFFAOYSA-N
MW594.67 g/mol
LogP5.85
Rot. Bonds12

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

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide (PubChem CID 139770115) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide
PubChem CID139770115
Molecular FormulaC34H34N4O6
Molecular Weight594.67 g/mol
Exact Mass594.25
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide
SMILESCOc1ccc(CN(C)CCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc([N+](=O)[O-])c5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H34N4O6/c1-37(21-23-14-17-29(43-2)30(19-23)44-3)18-6-7-22-12-15-25(16-13-22)35-31(39)20-24-8-4-9-26-32(24)36-33-27(34(26)40)10-5-11-28(33)38(41)42/h4-5,8-17,19H,6-7,18,20-21H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyYCSFPRXJMBOWLK-UHFFFAOYSA-N
XLogP5.85
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[5-[(3,4-dimethoxyphenyl)methyl-methylamino]pentyl]phenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770051
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]propyl]-2-methylphenyl]-2-(5-fluoro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770089
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-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
CID 162331024
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-[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-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
N-[4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770111
N-(4-acetylphenyl)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 24589003

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide (CID 139770115) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide is COc1ccc(CN(C)CCCc2ccc(NC(=O)Cc3cccc4c(=O)c5cccc([N+](=O)[O-])c5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide?
The InChIKey is YCSFPRXJMBOWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-37(21-23-14-17-29(43-2)30(19-23)44-3)18-6-7-22-12-15-25(16-13-22)35-31(39)20-24-8-4-9-26-32(24)36-33-27(34(26)40)10-5-11-28(33)38(41)42/h4-5,8-17,19H,6-7,18,20-21H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide has a molecular weight of 594.67 g/mol, XLogP of 5.85, 12 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]propyl]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide is sourced from PubChem (CID 139770115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).