2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C30H29N7O4 — CID 170351169

About 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 170351169) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 170351169
• Molecular Formula: C30H29N7O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1cc(-c2cnc(N3CCN(c4ccc5nnc(-c6ccccc6O)cc5c4)CC3)nc2)no1
• InChI: InChI=1S/C30H29N7O4/c1-18(2)28(29(39)40)27-15-24(35-41-27)20-16-31-30(32-17-20)37-11-9-36(10-12-37)21-7-8-23-19(13-21)14-25(34-33-23)22-5-3-4-6-26(22)38/h3-8,13-18,28,38H,9-12H2,1-2H3,(H,39,40)
• InChIKey: CNKJFWPDJSOAGW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 141.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 170351169) is 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(-c2cnc(N3CCN(c4ccc5nnc(-c6ccccc6O)cc5c4)CC3)nc2)no1.

What is the InChIKey of 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is CNKJFWPDJSOAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O4/c1-18(2)28(29(39)40)27-15-24(35-41-27)20-16-31-30(32-17-20)37-11-9-36(10-12-37)21-7-8-23-19(13-21)14-25(34-33-23)22-5-3-4-6-26(22)38/h3-8,13-18,28,38H,9-12H2,1-2H3,(H,39,40).

What are the key properties of 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 551.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-[3-(2-hydroxyphenyl)cinnolin-6-yl]piperazin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170351169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).