2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

C30H34N6O3 — CID 174211071

About 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (PubChem CID 174211071) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
• PubChem CID: 174211071
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C4CCC3CC(c3ccnn3C)C4)c(C)c(=O)n2c1
• InChI: InChI=1S/C30H34N6O3/c1-17-13-24(19(3)32-25-8-6-5-7-23(25)30(38)39)28-33-27(18(2)29(37)35(28)16-17)36-21-9-10-22(36)15-20(14-21)26-11-12-31-34(26)4/h5-8,11-13,16,19-22,32H,9-10,14-15H2,1-4H3,(H,38,39)
• InChIKey: YBWYEGHBASKVFP-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 104.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (CID 174211071) is 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3C4CCC3CC(c3ccnn3C)C4)c(C)c(=O)n2c1.

What is the InChIKey of 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

The InChIKey is YBWYEGHBASKVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-17-13-24(19(3)32-25-8-6-5-7-23(25)30(38)39)28-33-27(18(2)29(37)35(28)16-17)36-21-9-10-22(36)15-20(14-21)26-11-12-31-34(26)4/h5-8,11-13,16,19-22,32H,9-10,14-15H2,1-4H3,(H,38,39).

What are the key properties of 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?

2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid has a molecular weight of 526.64 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3,7-dimethyl-2-[3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is sourced from PubChem (CID 174211071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).