2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid

C30H31N7O2 — CID 172521193

About 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid

2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid (PubChem CID 172521193) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid
• PubChem CID: 172521193
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C4CCC3CC(c3cnn(C)c3)C4)c(C#N)nc2c1
• InChI: InChI=1S/C30H31N7O2/c1-17-10-24(18(2)33-25-7-5-4-6-23(25)30(38)39)28-26(11-17)34-27(14-31)29(35-28)37-21-8-9-22(37)13-19(12-21)20-15-32-36(3)16-20/h4-7,10-11,15-16,18-19,21-22,33H,8-9,12-13H2,1-3H3,(H,38,39)
• InChIKey: LFHWFUZNLYCBIL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid (CID 172521193) is 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C4CCC3CC(c3cnn(C)c3)C4)c(C#N)nc2c1.

What is the InChIKey of 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid?

The InChIKey is LFHWFUZNLYCBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-17-10-24(18(2)33-25-7-5-4-6-23(25)30(38)39)28-26(11-17)34-27(14-31)29(35-28)37-21-8-9-22(37)13-19(12-21)20-15-32-36(3)16-20/h4-7,10-11,15-16,18-19,21-22,33H,8-9,12-13H2,1-3H3,(H,38,39).

What are the key properties of 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid?

2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid has a molecular weight of 521.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-cyano-7-methyl-3-[3-(1-methylpyrazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]quinoxalin-5-yl]ethylamino]benzoic acid is sourced from PubChem (CID 172521193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).