N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide

C33H38N6O3S — CID 52947496

IUPACN-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(NCCCCCCNS(=O)(=O)c3ccc4cccnc4c3)c3ccccc3nc2c1
InChIInChI=1S/C33H38N6O3S/c1-39(2)21-20-36-33(40)25-14-16-28-31(22-25)38-29-12-6-5-11-27(29)32(28)35-17-7-3-4-8-19-37-43(41,42)26-15-13-24-10-9-18-34-30(24)23-26/h5-6,9-16,18,22-23,37H,3-4,7-8,17,19-21H2,1-2H3,(H,35,38)(H,36,40)
InChIKeyVENFYBOXXAVHLF-UHFFFAOYSA-N
MW598.77 g/mol
LogP5.18
Rot. Bonds14

About N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide

N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide (PubChem CID 52947496) has the molecular formula C33H38N6O3S and a molecular weight of 598.77 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide
PubChem CID52947496
Molecular FormulaC33H38N6O3S
Molecular Weight598.77 g/mol
Exact Mass598.27
IUPAC NameN-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1ccc2c(NCCCCCCNS(=O)(=O)c3ccc4cccnc4c3)c3ccccc3nc2c1
InChIInChI=1S/C33H38N6O3S/c1-39(2)21-20-36-33(40)25-14-16-28-31(22-25)38-29-12-6-5-11-27(29)32(28)35-17-7-3-4-8-19-37-43(41,42)26-15-13-24-10-9-18-34-30(24)23-26/h5-6,9-16,18,22-23,37H,3-4,7-8,17,19-21H2,1-2H3,(H,35,38)(H,36,40)
InChIKeyVENFYBOXXAVHLF-UHFFFAOYSA-N
XLogP5.18
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide (CID 52947496) is N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide is CN(C)CCNC(=O)c1ccc2c(NCCCCCCNS(=O)(=O)c3ccc4cccnc4c3)c3ccccc3nc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?
The InChIKey is VENFYBOXXAVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3S/c1-39(2)21-20-36-33(40)25-14-16-28-31(22-25)38-29-12-6-5-11-27(29)32(28)35-17-7-3-4-8-19-37-43(41,42)26-15-13-24-10-9-18-34-30(24)23-26/h5-6,9-16,18,22-23,37H,3-4,7-8,17,19-21H2,1-2H3,(H,35,38)(H,36,40).
What are the key properties of N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide?
N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide has a molecular weight of 598.77 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-9-[6-(quinolin-7-ylsulfonylamino)hexylamino]acridine-3-carboxamide is sourced from PubChem (CID 52947496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).