tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C30H30N6O3 — CID 162374027

About tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 162374027) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 162374027
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(OCc4ccccc4)cn4ncc(C#N)c34)cn1)C2
• InChI: InChI=1S/C30H30N6O3/c1-30(2,3)39-29(37)36-23-11-24(36)17-34(16-23)27-10-9-21(14-32-27)26-12-25(38-19-20-7-5-4-6-8-20)18-35-28(26)22(13-31)15-33-35/h4-10,12,14-15,18,23-24H,11,16-17,19H2,1-3H3
• InChIKey: FUUPEWSROLMEKC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 95.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 162374027) is tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(-c3cc(OCc4ccccc4)cn4ncc(C#N)c34)cn1)C2.

What is the InChIKey of tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is FUUPEWSROLMEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-30(2,3)39-29(37)36-23-11-24(36)17-34(16-23)27-10-9-21(14-32-27)26-12-25(38-19-20-7-5-4-6-8-20)18-35-28(26)22(13-31)15-33-35/h4-10,12,14-15,18,23-24H,11,16-17,19H2,1-3H3.

What are the key properties of tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 522.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(3-cyano-6-phenylmethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 162374027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).