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

C34H32N4O4 — CID 66577615

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

ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577615) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66577615
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(-c5ccc(OCC)nc5)n4)cc3)cc2)CC1
• InChI: InChI=1S/C34H32N4O4/c1-4-40-30-18-15-26(21-35-30)28-7-6-8-29(36-28)37-31-22(3)38-42-32(31)25-11-9-23(10-12-25)24-13-16-27(17-14-24)34(19-20-34)33(39)41-5-2/h6-18,21H,4-5,19-20H2,1-3H3,(H,36,37)
• InChIKey: GZULJSCMYNOSSL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577615) is ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4Nc4cccc(-c5ccc(OCC)nc5)n4)cc3)cc2)CC1.

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

The InChIKey is GZULJSCMYNOSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O4/c1-4-40-30-18-15-26(21-35-30)28-7-6-8-29(36-28)37-31-22(3)38-42-32(31)25-11-9-23(10-12-25)24-13-16-27(17-14-24)34(19-20-34)33(39)41-5-2/h6-18,21H,4-5,19-20H2,1-3H3,(H,36,37).

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

ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[[6-(6-ethoxy-3-pyridinyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).