N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C28H33N7O3S — CID 24993448

IUPACN-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2C[C@H]3CC[C@@H](C2)N3C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C28H33N7O3S/c1-34-16-26(29-17-34)39(36,37)33-28-27(30-23-6-4-5-7-24(23)31-28)32-25-15-22(38-3)11-8-19(25)12-18-13-20-9-10-21(14-18)35(20)2/h4-8,11,15-18,20-21H,9-10,12-14H2,1-3H3,(H,30,32)(H,31,33)/t18?,20-,21+
InChIKeyHJZQONDQAKOQCK-VCSGRIEYSA-N
MW547.69 g/mol
LogP4.33
Rot. Bonds8

About N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24993448) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24993448
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC NameN-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CC2C[C@H]3CC[C@@H](C2)N3C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C28H33N7O3S/c1-34-16-26(29-17-34)39(36,37)33-28-27(30-23-6-4-5-7-24(23)31-28)32-25-15-22(38-3)11-8-19(25)12-18-13-20-9-10-21(14-18)35(20)2/h4-8,11,15-18,20-21H,9-10,12-14H2,1-3H3,(H,30,32)(H,31,33)/t18?,20-,21+
InChIKeyHJZQONDQAKOQCK-VCSGRIEYSA-N
XLogP4.33
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide 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-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24993448) is N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CC2C[C@H]3CC[C@@H](C2)N3C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is HJZQONDQAKOQCK-VCSGRIEYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-34-16-26(29-17-34)39(36,37)33-28-27(30-23-6-4-5-7-24(23)31-28)32-25-15-22(38-3)11-8-19(25)12-18-13-20-9-10-21(14-18)35(20)2/h4-8,11,15-18,20-21H,9-10,12-14H2,1-3H3,(H,30,32)(H,31,33)/t18?,20-,21+.
What are the key properties of N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 547.69 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methyl]anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24993448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).