2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

C27H24ClN7O5S — CID 21250149

About 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride

2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (PubChem CID 21250149) has the molecular formula C27H24ClN7O5S and a molecular weight of 594.05 g/mol. Its IUPAC name is 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
• PubChem CID: 21250149
• Molecular Formula: C27H24ClN7O5S
• Molecular Weight: 594.05 g/mol
• Exact Mass: 593.12
• IUPAC Name: 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)nc1
• InChI: InChI=1S/C27H23N7O5S.ClH/c1-33-22-10-9-19(13-20(22)32-21(27(33)37)12-18-8-7-17(14-31-18)26(28)29)34(15-24(35)36)40(38,39)23-6-2-4-16-5-3-11-30-25(16)23;/h2-11,13-14H,12,15H2,1H3,(H3,28,29)(H,35,36);1H
• InChIKey: MCEQAZRUFLNTJY-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 185.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.05
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?

The IUPAC name of 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride (CID 21250149) is 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride.

What is the SMILES notation for 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?

The canonical SMILES for 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cc2nc3cc(N(CC(=O)O)S(=O)(=O)c4cccc5cccnc45)ccc3n(C)c2=O)nc1.

What is the InChIKey of 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?

The InChIKey is MCEQAZRUFLNTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O5S.ClH/c1-33-22-10-9-19(13-20(22)32-21(27(33)37)12-18-8-7-17(14-31-18)26(28)29)34(15-24(35)36)40(38,39)23-6-2-4-16-5-3-11-30-25(16)23;/h2-11,13-14H,12,15H2,1H3,(H3,28,29)(H,35,36);1H.

What are the key properties of 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride?

2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride has a molecular weight of 594.05 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetic acid;hydrochloride is sourced from PubChem (CID 21250149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).