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

C33H33N3O5S — CID 44523390

IUPACN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H33N3O5S/c1-36(20-21-8-15-29(39-2)30(18-21)40-3)16-17-41-23-11-9-22(10-12-23)34-33(38)26-7-5-6-25-31(26)35-28-14-13-24(42-4)19-27(28)32(25)37/h5-15,18-19H,16-17,20H2,1-4H3,(H,34,38)(H,35,37)
InChIKeyVCSLXQZJQUMVQP-UHFFFAOYSA-N
MW583.71 g/mol
LogP6.18
Rot. Bonds11

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

N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide (PubChem CID 44523390) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide
PubChem CID44523390
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC NameN-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC
InChIInChI=1S/C33H33N3O5S/c1-36(20-21-8-15-29(39-2)30(18-21)40-3)16-17-41-23-11-9-22(10-12-23)34-33(38)26-7-5-6-25-31(26)35-28-14-13-24(42-4)19-27(28)32(25)37/h5-15,18-19H,16-17,20H2,1-4H3,(H,34,38)(H,35,37)
InChIKeyVCSLXQZJQUMVQP-UHFFFAOYSA-N
XLogP6.18
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.18
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-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide (CID 44523390) is N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide is COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC.
What is the InChIKey of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is VCSLXQZJQUMVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-36(20-21-8-15-29(39-2)30(18-21)40-3)16-17-41-23-11-9-22(10-12-23)34-33(38)26-7-5-6-25-31(26)35-28-14-13-24(42-4)19-27(28)32(25)37/h5-15,18-19H,16-17,20H2,1-4H3,(H,34,38)(H,35,37).
What are the key properties of N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-7-methylsulfanyl-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 44523390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).