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

C31H37N5O5 — CID 118636006

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

tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118636006) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)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-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118636006
• Molecular Formula: C31H37N5O5
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.28
• IUPAC Name: tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)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(CO)cc4)ccnc32)cc1
• InChI: InChI=1S/C31H37N5O5/c1-31(2,3)41-30(38)35-17-5-6-23(19-35)33-28-27-26(40-25-13-9-22(20-37)10-14-25)15-16-32-29(27)36(34-28)18-21-7-11-24(39-4)12-8-21/h7-16,23,37H,5-6,17-20H2,1-4H3,(H,33,34)/t23-/m1/s1
• InChIKey: FKQCJIMDHAVDCA-HSZRJFAPSA-N
• XLogP: 5.58
• TPSA: 110.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)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-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118636006) is tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)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(CO)cc4)ccnc32)cc1.

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

The InChIKey is FKQCJIMDHAVDCA-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-31(2,3)41-30(38)35-17-5-6-23(19-35)33-28-27-26(40-25-13-9-22(20-37)10-14-25)15-16-32-29(27)36(34-28)18-21-7-11-24(39-4)12-8-21/h7-16,23,37H,5-6,17-20H2,1-4H3,(H,33,34)/t23-/m1/s1.

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

tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118636006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).