2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate

C35H52N6O5S — CID 135387845

About 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate

2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate (PubChem CID 135387845) has the molecular formula C35H52N6O5S and a molecular weight of 668.91 g/mol. Its IUPAC name is 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate
• PubChem CID: 135387845
• Molecular Formula: C35H52N6O5S
• Molecular Weight: 668.91 g/mol
• Exact Mass: 668.37
• IUPAC Name: 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate
• SMILES: CCCCC(CC)COC(=O)CCSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12
• InChI: InChI=1S/C35H52N6O5S/c1-8-10-11-25(9-2)24-45-29(42)16-21-47-32-30-31(41(39-32)23-26-12-14-27(44-7)15-13-26)37-28(22-36-30)40-19-17-35(6,18-20-40)38-33(43)46-34(3,4)5/h12-15,22,25H,8-11,16-21,23-24H2,1-7H3,(H,38,43)
• InChIKey: RQKQSHQPNZLGDB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.91
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

The IUPAC name of 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate (CID 135387845) is 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate.

What is the SMILES notation for 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

The canonical SMILES for 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12.

What is the InChIKey of 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

The InChIKey is RQKQSHQPNZLGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N6O5S/c1-8-10-11-25(9-2)24-45-29(42)16-21-47-32-30-31(41(39-32)23-26-12-14-27(44-7)15-13-26)37-28(22-36-30)40-19-17-35(6,18-20-40)38-33(43)46-34(3,4)5/h12-15,22,25H,8-11,16-21,23-24H2,1-7H3,(H,38,43).

What are the key properties of 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate has a molecular weight of 668.91 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate is sourced from PubChem (CID 135387845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).