tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C33H41N5O6 — CID 118623368

About tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118623368) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118623368
• Molecular Formula: C33H41N5O6
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.31
• IUPAC Name: tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)C1(Oc2ccnc3c2c(NC2CCCN(C(=O)OC(C)(C)C)C2)nn3Cc2ccc(OC)cc2)C=CC=CC1
• InChI: InChI=1S/C33H41N5O6/c1-6-42-30(39)33(17-8-7-9-18-33)43-26-16-19-34-29-27(26)28(36-38(29)21-23-12-14-25(41-5)15-13-23)35-24-11-10-20-37(22-24)31(40)44-32(2,3)4/h7-9,12-17,19,24H,6,10-11,18,20-22H2,1-5H3,(H,35,36)
• InChIKey: RDGRSLQYCXRFIO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118623368) is tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is CCOC(=O)C1(Oc2ccnc3c2c(NC2CCCN(C(=O)OC(C)(C)C)C2)nn3Cc2ccc(OC)cc2)C=CC=CC1.

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

The InChIKey is RDGRSLQYCXRFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O6/c1-6-42-30(39)33(17-8-7-9-18-33)43-26-16-19-34-29-27(26)28(36-38(29)21-23-12-14-25(41-5)15-13-23)35-24-11-10-20-37(22-24)31(40)44-32(2,3)4/h7-9,12-17,19,24H,6,10-11,18,20-22H2,1-5H3,(H,35,36).

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

tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-(1-ethoxycarbonylcyclohexa-2,4-dien-1-yl)oxy-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118623368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).