3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid

C32H30N6O2 — CID 58663923

About 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid

3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 58663923) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
• PubChem CID: 58663923
• Molecular Formula: C32H30N6O2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.24
• IUPAC Name: 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
• SMILES: Cc1nn(C)c(N)c1C1=CCN(Cc2ccc(-c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C32H30N6O2/c1-20-28(31(33)37(2)36-20)22-14-16-38(17-15-22)19-21-8-10-24(11-9-21)30-29(23-6-4-3-5-7-23)34-26-13-12-25(32(39)40)18-27(26)35-30/h3-14,18H,15-17,19,33H2,1-2H3,(H,39,40)
• InChIKey: KMWPOKPFFIVWMT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?

The IUPAC name of 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid (CID 58663923) is 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid.

What is the SMILES notation for 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?

The canonical SMILES for 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid is Cc1nn(C)c(N)c1C1=CCN(Cc2ccc(-c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)cc2)CC1.

What is the InChIKey of 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?

The InChIKey is KMWPOKPFFIVWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2/c1-20-28(31(33)37(2)36-20)22-14-16-38(17-15-22)19-21-8-10-24(11-9-21)30-29(23-6-4-3-5-7-23)34-26-13-12-25(32(39)40)18-27(26)35-30/h3-14,18H,15-17,19,33H2,1-2H3,(H,39,40).

What are the key properties of 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?

3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 58663923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).