tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C37H38N6O5 — CID 118636032

About tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118636032) has the molecular formula C37H38N6O5 and a molecular weight of 646.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118636032
• Molecular Formula: C37H38N6O5
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.29
• IUPAC Name: tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5nc6ccccc6o5)cc4)ccnc32)cc1
• InChI: InChI=1S/C37H38N6O5/c1-37(2,3)48-36(44)42-21-7-8-26(23-42)39-33-32-31(19-20-38-34(32)43(41-33)22-24-11-15-27(45-4)16-12-24)46-28-17-13-25(14-18-28)35-40-29-9-5-6-10-30(29)47-35/h5-6,9-20,26H,7-8,21-23H2,1-4H3,(H,39,41)/t26-/m1/s1
• InChIKey: WWSFJPXDZGIRLA-AREMUKBSSA-N
• XLogP: 7.90
• TPSA: 116.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118636032) is tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5nc6ccccc6o5)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is WWSFJPXDZGIRLA-AREMUKBSSA-N. The full InChI is InChI=1S/C37H38N6O5/c1-37(2,3)48-36(44)42-21-7-8-26(23-42)39-33-32-31(19-20-38-34(32)43(41-33)22-24-11-15-27(45-4)16-12-24)46-28-17-13-25(14-18-28)35-40-29-9-5-6-10-30(29)47-35/h5-6,9-20,26H,7-8,21-23H2,1-4H3,(H,39,41)/t26-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 646.75 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[4-(1,3-benzoxazol-2-yl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118636032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).