sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C32H26N3NaO3 — CID 67094219

About sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 67094219) has the molecular formula C32H26N3NaO3 and a molecular weight of 523.57 g/mol. Its IUPAC name is sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 67094219
• Molecular Formula: C32H26N3NaO3
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.19
• IUPAC Name: sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1Nc1cccc(Cc2ccccc2)n1.[Na+]
• InChI: InChI=1S/C32H27N3O3.Na/c1-21-29(34-28-9-5-8-27(33-28)20-22-6-3-2-4-7-22)30(38-35-21)25-12-10-23(11-13-25)24-14-16-26(17-15-24)32(18-19-32)31(36)37;/h2-17H,18-20H2,1H3,(H,33,34)(H,36,37);/q;+1/p-1
• InChIKey: RPPYWONIPTYJED-UHFFFAOYSA-M
• XLogP: 2.83
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 67094219) is sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)c1Nc1cccc(Cc2ccccc2)n1.[Na+].

What is the InChIKey of sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is RPPYWONIPTYJED-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H27N3O3.Na/c1-21-29(34-28-9-5-8-27(33-28)20-22-6-3-2-4-7-22)30(38-35-21)25-12-10-23(11-13-25)24-14-16-26(17-15-24)32(18-19-32)31(36)37;/h2-17H,18-20H2,1H3,(H,33,34)(H,36,37);/q;+1/p-1.

What are the key properties of sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 523.57 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[4-[4-[4-[(6-benzyl-2-pyridinyl)amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67094219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).