tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate

C30H32N8O5 — CID 67194706

About tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate (PubChem CID 67194706) has the molecular formula C30H32N8O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate
• PubChem CID: 67194706
• Molecular Formula: C30H32N8O5
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.25
• IUPAC Name: tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(-c5cnco5)c4)ncc3cc2-c2n[nH]nc2CO)CC1
• InChI: InChI=1S/C30H32N8O5/c1-30(2,3)43-29(40)38-9-7-21(8-10-38)42-25-13-23-19(12-22(25)27-24(16-39)35-37-36-27)14-32-28(34-23)33-20-6-4-5-18(11-20)26-15-31-17-41-26/h4-6,11-15,17,21,39H,7-10,16H2,1-3H3,(H,32,33,34)(H,35,36,37)
• InChIKey: WHQKMOQFRCYSFU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 164.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate (CID 67194706) is tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(-c5cnco5)c4)ncc3cc2-c2n[nH]nc2CO)CC1.

What is the InChIKey of tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate?

The InChIKey is WHQKMOQFRCYSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O5/c1-30(2,3)43-29(40)38-9-7-21(8-10-38)42-25-13-23-19(12-22(25)27-24(16-39)35-37-36-27)14-32-28(34-23)33-20-6-4-5-18(11-20)26-15-31-17-41-26/h4-6,11-15,17,21,39H,7-10,16H2,1-3H3,(H,32,33,34)(H,35,36,37).

What are the key properties of tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate has a molecular weight of 584.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[5-(hydroxymethyl)-2H-triazol-4-yl]-2-[3-(1,3-oxazol-5-yl)anilino]quinazolin-7-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67194706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).