N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid

C36H37N3O8 — CID 162331024

IUPACN-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
SMILESCOc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C34H35N3O4.C2H2O4/c1-37(22-24-16-19-30(40-2)31(21-24)41-3)20-7-6-9-23-14-17-25(18-15-23)35-34(39)28-12-8-11-27-32(28)36-29-13-5-4-10-26(29)33(27)38;3-1(4)2(5)6/h4-5,8,10-19,21H,6-7,9,20,22H2,1-3H3,(H,35,39)(H,36,38);(H,3,4)(H,5,6)
InChIKeyGEARMJCMBAVUMZ-UHFFFAOYSA-N
MW639.71 g/mol
LogP5.56
Rot. Bonds11

About N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid

N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid (PubChem CID 162331024) has the molecular formula C36H37N3O8 and a molecular weight of 639.71 g/mol. Its IUPAC name is N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
PubChem CID162331024
Molecular FormulaC36H37N3O8
Molecular Weight639.71 g/mol
Exact Mass639.26
IUPAC NameN-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid
SMILESCOc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C34H35N3O4.C2H2O4/c1-37(22-24-16-19-30(40-2)31(21-24)41-3)20-7-6-9-23-14-17-25(18-15-23)35-34(39)28-12-8-11-27-32(28)36-29-13-5-4-10-26(29)33(27)38;3-1(4)2(5)6/h4-5,8,10-19,21H,6-7,9,20,22H2,1-3H3,(H,35,39)(H,36,38);(H,3,4)(H,5,6)
InChIKeyGEARMJCMBAVUMZ-UHFFFAOYSA-N
XLogP5.56
TPSA158.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 54411710
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propoxy]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 44523246
N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]but-2-enyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692252
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-[2-(4-methoxyphenyl)ethylamino]propyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974646
5-amino-N-[4-[4-[2-(3,4-dimethoxyphenyl)ethylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974511
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]phenyl]-2-(5-nitro-9-oxo-10H-acridin-4-yl)acetamide
CID 139770115
2-[[2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-N-phenylbenzamide
CID 2657576
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propoxy]-2-methylphenyl]-9-oxo-10H-acridine-4-carboxamide
CID 67692141
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-2-(2-methylsulfanyl-9-oxo-10H-acridin-4-yl)acetamide
CID 139770148

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid?
The IUPAC name of N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid (CID 162331024) is N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid.
What is the SMILES notation for N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid?
The canonical SMILES for N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid is COc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid?
The InChIKey is GEARMJCMBAVUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4.C2H2O4/c1-37(22-24-16-19-30(40-2)31(21-24)41-3)20-7-6-9-23-14-17-25(18-15-23)35-34(39)28-12-8-11-27-32(28)36-29-13-5-4-10-26(29)33(27)38;3-1(4)2(5)6/h4-5,8,10-19,21H,6-7,9,20,22H2,1-3H3,(H,35,39)(H,36,38);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid?
N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid has a molecular weight of 639.71 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]phenyl]-9-oxo-10H-acridine-4-carboxamide;oxalic acid is sourced from PubChem (CID 162331024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).