tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate

C30H35N7O5 — CID 71074252

About tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate

tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate (PubChem CID 71074252) has the molecular formula C30H35N7O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
• PubChem CID: 71074252
• Molecular Formula: C30H35N7O5
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.27
• IUPAC Name: tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
• SMILES: COc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)OC(C)(C)C)cc4)C3)cn3ncnc23)nc1OC
• InChI: InChI=1S/C30H35N7O5/c1-30(2,3)42-29(39)20-10-8-19(9-11-20)27(38)33-21-7-6-14-36(16-21)22-15-23(26-31-18-32-37(26)17-22)34-25-13-12-24(40-4)28(35-25)41-5/h8-13,15,17-18,21H,6-7,14,16H2,1-5H3,(H,33,38)(H,34,35)
• InChIKey: AYHVFXLMAYYVPN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 132.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?

The IUPAC name of tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate (CID 71074252) is tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate.

What is the SMILES notation for tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?

The canonical SMILES for tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate is COc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)OC(C)(C)C)cc4)C3)cn3ncnc23)nc1OC.

What is the InChIKey of tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?

The InChIKey is AYHVFXLMAYYVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O5/c1-30(2,3)42-29(39)20-10-8-19(9-11-20)27(38)33-21-7-6-14-36(16-21)22-15-23(26-31-18-32-37(26)17-22)34-25-13-12-24(40-4)28(35-25)41-5/h8-13,15,17-18,21H,6-7,14,16H2,1-5H3,(H,33,38)(H,34,35).

What are the key properties of tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?

tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate has a molecular weight of 573.65 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 71074252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).