tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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

C64H76N10O11 — CID 159976182

About tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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

tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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 159976182) has the molecular formula C64H76N10O11 and a molecular weight of 1161.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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: 159976182
• Molecular Formula: C64H76N10O11
• Molecular Weight: 1161.37 g/mol
• Exact Mass: 1160.57
• IUPAC Name: tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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
• SMILES: CCOC(=O)c1ccc(Oc2ccnc3c2c(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn3Cc2ccc(OC)cc2)cc1.COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(CO)cc4)ccnc32)cc1
• InChI: InChI=1S/C33H39N5O6.C31H37N5O5/c1-6-42-31(39)23-11-15-26(16-12-23)43-27-17-18-34-30-28(27)29(36-38(30)20-22-9-13-25(41-5)14-10-22)35-24-8-7-19-37(21-24)32(40)44-33(2,3)4;1-31(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/h9-18,24H,6-8,19-21H2,1-5H3,(H,35,36);7-16,23,37H,5-6,17-20H2,1-4H3,(H,33,34)/t24-;23-/m11/s1
• InChIKey: OFENKOMKJGLQNA-IQZYBRHYSA-N
• XLogP: 11.85
• TPSA: 228.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.37
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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?

The IUPAC name of tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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 (CID 159976182) is tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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.

What is the SMILES notation for tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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?

The canonical SMILES for tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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 is CCOC(=O)c1ccc(Oc2ccnc3c2c(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn3Cc2ccc(OC)cc2)cc1.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-ethoxycarbonylphenoxy)-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?

The InChIKey is OFENKOMKJGLQNA-IQZYBRHYSA-N. The full InChI is InChI=1S/C33H39N5O6.C31H37N5O5/c1-6-42-31(39)23-11-15-26(16-12-23)43-27-17-18-34-30-28(27)29(36-38(30)20-22-9-13-25(41-5)14-10-22)35-24-8-7-19-37(21-24)32(40)44-33(2,3)4;1-31(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/h9-18,24H,6-8,19-21H2,1-5H3,(H,35,36);7-16,23,37H,5-6,17-20H2,1-4H3,(H,33,34)/t24-;23-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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?

tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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 1161.37 g/mol, XLogP of 11.85, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-(4-ethoxycarbonylphenoxy)-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 is sourced from PubChem (CID 159976182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).