tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate

C36H44Cl2N8O8 — CID 129178664

IUPACtert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate
SMILESC[C@H](Oc1nc(Cl)c(C[C@@H](Oc2nc(Cl)cc3nccnc23)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c2nccnc12)[C@H]1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C36H44Cl2N8O8/c1-20(24-18-45(12-14-49-24)33(47)53-35(2,3)4)51-32-29-27(40-10-11-42-29)21(30(38)44-32)16-23(25-19-46(13-15-50-25)34(48)54-36(5,6)7)52-31-28-22(17-26(37)43-31)39-8-9-41-28/h8-11,17,20,23-25H,12-16,18-19H2,1-7H3/t20-,23+,24+,25+/m0/s1
InChIKeyADILOMCYSOCHIV-BPUWIUIQSA-N
MW787.70 g/mol
LogP5.70
Rot. Bonds8

About tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate (PubChem CID 129178664) has the molecular formula C36H44Cl2N8O8 and a molecular weight of 787.70 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate
PubChem CID129178664
Molecular FormulaC36H44Cl2N8O8
Molecular Weight787.70 g/mol
Exact Mass786.27
IUPAC Nametert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate
SMILESC[C@H](Oc1nc(Cl)c(C[C@@H](Oc2nc(Cl)cc3nccnc23)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c2nccnc12)[C@H]1CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C36H44Cl2N8O8/c1-20(24-18-45(12-14-49-24)33(47)53-35(2,3)4)51-32-29-27(40-10-11-42-29)21(30(38)44-32)16-23(25-19-46(13-15-50-25)34(48)54-36(5,6)7)52-31-28-22(17-26(37)43-31)39-8-9-41-28/h8-11,17,20,23-25H,12-16,18-19H2,1-7H3/t20-,23+,24+,25+/m0/s1
InChIKeyADILOMCYSOCHIV-BPUWIUIQSA-N
XLogP5.70
TPSA173.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.70
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate (CID 129178664) is tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate is C[C@H](Oc1nc(Cl)c(C[C@@H](Oc2nc(Cl)cc3nccnc23)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)c2nccnc12)[C@H]1CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate?
The InChIKey is ADILOMCYSOCHIV-BPUWIUIQSA-N. The full InChI is InChI=1S/C36H44Cl2N8O8/c1-20(24-18-45(12-14-49-24)33(47)53-35(2,3)4)51-32-29-27(40-10-11-42-29)21(30(38)44-32)16-23(25-19-46(13-15-50-25)34(48)54-36(5,6)7)52-31-28-22(17-26(37)43-31)39-8-9-41-28/h8-11,17,20,23-25H,12-16,18-19H2,1-7H3/t20-,23+,24+,25+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate has a molecular weight of 787.70 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S)-1-[7-chloro-8-[(2R)-2-(7-chloropyrido[3,4-b]pyrazin-5-yl)oxy-2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-2-yl]ethyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxylate is sourced from PubChem (CID 129178664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).