N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide

C34H35N3O5S — CID 44523392

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H35N3O5S/c1-37(17-16-22-8-15-30(40-2)31(20-22)41-3)18-19-42-24-11-9-23(10-12-24)35-34(39)27-7-5-6-26-32(27)36-29-14-13-25(43-4)21-28(29)33(26)38/h5-15,20-21H,16-19H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyZOOIVTIPWBILMX-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.23
Rot. Bonds12

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide (PubChem CID 44523392) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide
PubChem CID44523392
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C34H35N3O5S/c1-37(17-16-22-8-15-30(40-2)31(20-22)41-3)18-19-42-24-11-9-23(10-12-24)35-34(39)27-7-5-6-26-32(27)36-29-14-13-25(43-4)21-28(29)33(26)38/h5-15,20-21H,16-19H2,1-4H3,(H,35,39)(H,36,38)
InChIKeyZOOIVTIPWBILMX-UHFFFAOYSA-N
XLogP6.23
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide (CID 44523392) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is ZOOIVTIPWBILMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-37(17-16-22-8-15-30(40-2)31(20-22)41-3)18-19-42-24-11-9-23(10-12-24)35-34(39)27-7-5-6-26-32(27)36-29-14-13-25(43-4)21-28(29)33(26)38/h5-15,20-21H,16-19H2,1-4H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 44523392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).