tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate

C34H49N7O5S — CID 142484764

IUPACtert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(SC3CCCN(C(=O)OC(C)(C)C)C3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C34H49N7O5S/c1-32(2,3)45-30(42)37-34(7)15-18-39(19-16-34)26-20-35-27-28(36-26)41(21-23-11-13-24(44-8)14-12-23)38-29(27)47-25-10-9-17-40(22-25)31(43)46-33(4,5)6/h11-14,20,25H,9-10,15-19,21-22H2,1-8H3,(H,37,42)
InChIKeyHBJUGKVANBKEMZ-UHFFFAOYSA-N
MW667.88 g/mol
LogP6.26
Rot. Bonds7

About tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate (PubChem CID 142484764) has the molecular formula C34H49N7O5S and a molecular weight of 667.88 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate
PubChem CID142484764
Molecular FormulaC34H49N7O5S
Molecular Weight667.88 g/mol
Exact Mass667.35
IUPAC Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(SC3CCCN(C(=O)OC(C)(C)C)C3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C34H49N7O5S/c1-32(2,3)45-30(42)37-34(7)15-18-39(19-16-34)26-20-35-27-28(36-26)41(21-23-11-13-24(44-8)14-12-23)38-29(27)47-25-10-9-17-40(22-25)31(43)46-33(4,5)6/h11-14,20,25H,9-10,15-19,21-22H2,1-8H3,(H,37,42)
InChIKeyHBJUGKVANBKEMZ-UHFFFAOYSA-N
XLogP6.26
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.88
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate (CID 142484764) is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate is COc1ccc(Cn2nc(SC3CCCN(C(=O)OC(C)(C)C)C3)c3ncc(N4CCC(C)(NC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate?
The InChIKey is HBJUGKVANBKEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O5S/c1-32(2,3)45-30(42)37-34(7)15-18-39(19-16-34)26-20-35-27-28(36-26)41(21-23-11-13-24(44-8)14-12-23)38-29(27)47-25-10-9-17-40(22-25)31(43)46-33(4,5)6/h11-14,20,25H,9-10,15-19,21-22H2,1-8H3,(H,37,42).
What are the key properties of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate?
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate has a molecular weight of 667.88 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 142484764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).