tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate

C31H31ClN6O4 — CID 178068884

About tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 178068884) has the molecular formula C31H31ClN6O4 and a molecular weight of 587.08 g/mol. Its IUPAC name is tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 178068884
• Molecular Formula: C31H31ClN6O4
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.21
• IUPAC Name: tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate
• SMILES: Cc1ncnc2c(-c3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)cc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc12
• InChI: InChI=1S/C31H31ClN6O4/c1-19-23-14-21(31(40)8-11-37(12-9-31)29(39)42-30(2,3)4)15-24(28(23)35-17-33-19)20-5-6-26(25(32)13-20)41-22-7-10-38-27(16-22)34-18-36-38/h5-7,10,13-18,40H,8-9,11-12H2,1-4H3
• InChIKey: HAAWSGQREPFCOC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 114.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate (CID 178068884) is tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate is Cc1ncnc2c(-c3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)cc(C3(O)CCN(C(=O)OC(C)(C)C)CC3)cc12.

What is the InChIKey of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate?

The InChIKey is HAAWSGQREPFCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O4/c1-19-23-14-21(31(40)8-11-37(12-9-31)29(39)42-30(2,3)4)15-24(28(23)35-17-33-19)20-5-6-26(25(32)13-20)41-22-7-10-38-27(16-22)34-18-36-38/h5-7,10,13-18,40H,8-9,11-12H2,1-4H3.

What are the key properties of tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate?

tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 587.08 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-4-methylquinazolin-6-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 178068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).