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

C35H43N5O5 — CID 161411690

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 161411690) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 161411690
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• SMILES: CCCC(=O)Cc1ccc(Oc2ccnc3c2c(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn3Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H43N5O5/c1-6-8-27(41)21-24-10-16-29(17-11-24)44-30-18-19-36-33-31(30)32(38-40(33)22-25-12-14-28(43-5)15-13-25)37-26-9-7-20-39(23-26)34(42)45-35(2,3)4/h10-19,26H,6-9,20-23H2,1-5H3,(H,37,38)/t26-/m1/s1
• InChIKey: TUSUIVYOZXJFBB-AREMUKBSSA-N
• XLogP: 7.00
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 161411690) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is CCCC(=O)Cc1ccc(Oc2ccnc3c2c(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn3Cc2ccc(OC)cc2)cc1.

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

The InChIKey is TUSUIVYOZXJFBB-AREMUKBSSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-6-8-27(41)21-24-10-16-29(17-11-24)44-30-18-19-36-33-31(30)32(38-40(33)22-25-12-14-28(43-5)15-13-25)37-26-9-7-20-39(23-26)34(42)45-35(2,3)4/h10-19,26H,6-9,20-23H2,1-5H3,(H,37,38)/t26-/m1/s1.

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 161411690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).