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

C33H33N3O4S — CID 10437936

IUPACN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCSc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H33N3O4S/c1-36(21-22-12-17-29(39-2)30(20-22)40-3)18-7-19-41-24-15-13-23(14-16-24)34-33(38)27-10-6-9-26-31(27)35-28-11-5-4-8-25(28)32(26)37/h4-6,8-17,20H,7,18-19,21H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyOLEFMMCBNLBWBA-UHFFFAOYSA-N
MW567.71 g/mol
LogP6.57
Rot. Bonds11

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

N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10437936) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10437936
Molecular FormulaC33H33N3O4S
Molecular Weight567.71 g/mol
Exact Mass567.22
IUPAC NameN-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCCSc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H33N3O4S/c1-36(21-22-12-17-29(39-2)30(20-22)40-3)18-7-19-41-24-15-13-23(14-16-24)34-33(38)27-10-6-9-26-31(27)35-28-11-5-4-8-25(28)32(26)37/h4-6,8-17,20H,7,18-19,21H2,1-3H3,(H,34,38)(H,35,37)
InChIKeyOLEFMMCBNLBWBA-UHFFFAOYSA-N
XLogP6.57
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 56.57
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'}

Analyze N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10437936) is N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCCSc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is OLEFMMCBNLBWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c1-36(21-22-12-17-29(39-2)30(20-22)40-3)18-7-19-41-24-15-13-23(14-16-24)34-33(38)27-10-6-9-26-31(27)35-28-11-5-4-8-25(28)32(26)37/h4-6,8-17,20H,7,18-19,21H2,1-3H3,(H,34,38)(H,35,37).
What are the key properties of N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 567.71 g/mol, XLogP of 6.57, 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]propylsulfanyl]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10437936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).