tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate

C35H44Cl2N8O6 — CID 135388645

IUPACtert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate
SMILESCOc1ccc(Cn2nc(Oc3cc(NC(=O)OC(C)(C)C)nc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C35H44Cl2N8O6/c1-33(2,3)50-31(46)39-20-35(7)13-15-44(16-14-35)25-18-38-27-29(42-25)45(19-21-9-11-22(48-8)12-10-21)43-30(27)49-23-17-24(40-28(37)26(23)36)41-32(47)51-34(4,5)6/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,39,46)(H,40,41,47)
InChIKeyFCYGHHPHMPOWDV-UHFFFAOYSA-N
MW743.69 g/mol
LogP7.86
Rot. Bonds9

About tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate

tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate (PubChem CID 135388645) has the molecular formula C35H44Cl2N8O6 and a molecular weight of 743.69 g/mol. Its IUPAC name is tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate
PubChem CID135388645
Molecular FormulaC35H44Cl2N8O6
Molecular Weight743.69 g/mol
Exact Mass742.28
IUPAC Nametert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate
SMILESCOc1ccc(Cn2nc(Oc3cc(NC(=O)OC(C)(C)C)nc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1
InChIInChI=1S/C35H44Cl2N8O6/c1-33(2,3)50-31(46)39-20-35(7)13-15-44(16-14-35)25-18-38-27-29(42-25)45(19-21-9-11-22(48-8)12-10-21)43-30(27)49-23-17-24(40-28(37)26(23)36)41-32(47)51-34(4,5)6/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,39,46)(H,40,41,47)
InChIKeyFCYGHHPHMPOWDV-UHFFFAOYSA-N
XLogP7.86
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.69
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate (CID 135388645) is tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate is COc1ccc(Cn2nc(Oc3cc(NC(=O)OC(C)(C)C)nc(Cl)c3Cl)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.
What is the InChIKey of tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate?
The InChIKey is FCYGHHPHMPOWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Cl2N8O6/c1-33(2,3)50-31(46)39-20-35(7)13-15-44(16-14-35)25-18-38-27-29(42-25)45(19-21-9-11-22(48-8)12-10-21)43-30(27)49-23-17-24(40-28(37)26(23)36)41-32(47)51-34(4,5)6/h9-12,17-18H,13-16,19-20H2,1-8H3,(H,39,46)(H,40,41,47).
What are the key properties of tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate?
tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate has a molecular weight of 743.69 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5,6-dichloro-4-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]oxy-2-pyridinyl]carbamate is sourced from PubChem (CID 135388645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).