tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

C29H39N5O6 — CID 68763362

About tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 68763362) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 68763362
• Molecular Formula: C29H39N5O6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.29
• IUPAC Name: tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(OCC3COC(C)(C)O3)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc32)cc1
• InChI: InChI=1S/C29H39N5O6/c1-28(2,3)40-27(35)33-15-13-32(14-16-33)23-11-12-30-25-24(23)26(37-18-22-19-38-29(4,5)39-22)31-34(25)17-20-7-9-21(36-6)10-8-20/h7-12,22H,13-19H2,1-6H3
• InChIKey: AFCPPIKKPNXBAD-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 100.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate (CID 68763362) is tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is COc1ccc(Cn2nc(OCC3COC(C)(C)O3)c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccnc32)cc1.

What is the InChIKey of tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is AFCPPIKKPNXBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-28(2,3)40-27(35)33-15-13-32(14-16-33)23-11-12-30-25-24(23)26(37-18-22-19-38-29(4,5)39-22)31-34(25)17-20-7-9-21(36-6)10-8-20/h7-12,22H,13-19H2,1-6H3.

What are the key properties of tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68763362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).