tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate

C29H36Cl2N6O4 — CID 153300178

About tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate

tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate (PubChem CID 153300178) has the molecular formula C29H36Cl2N6O4 and a molecular weight of 603.55 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
• PubChem CID: 153300178
• Molecular Formula: C29H36Cl2N6O4
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.22
• IUPAC Name: tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
• SMILES: C=Cc1nc2c(-c3cccc(Cl)c3Cl)nn(C(=O)OC(C)(C)C)c2nc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C29H36Cl2N6O4/c1-9-19-23(36-15-13-29(8,14-16-36)34-25(38)40-27(2,3)4)33-24-22(32-19)21(17-11-10-12-18(30)20(17)31)35-37(24)26(39)41-28(5,6)7/h9-12H,1,13-16H2,2-8H3,(H,34,38)
• InChIKey: CJJIABUSJMOHFN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

The IUPAC name of tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate (CID 153300178) is tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate is C=Cc1nc2c(-c3cccc(Cl)c3Cl)nn(C(=O)OC(C)(C)C)c2nc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

The InChIKey is CJJIABUSJMOHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N6O4/c1-9-19-23(36-15-13-29(8,14-16-36)34-25(38)40-27(2,3)4)33-24-22(32-19)21(17-11-10-12-18(30)20(17)31)35-37(24)26(39)41-28(5,6)7/h9-12H,1,13-16H2,2-8H3,(H,34,38).

What are the key properties of tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate has a molecular weight of 603.55 g/mol, XLogP of 7.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate is sourced from PubChem (CID 153300178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).