methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate

C32H37N7O6S — CID 166990177

IUPACmethyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccnc3c2OCC2(COC2)N3)cnc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N7O6S/c1-30(2,3)45-29(41)37-25-19-6-5-10-33-20(19)14-31(25)8-12-39(13-9-31)27-23(28(40)42-4)36-22(15-35-27)46-21-7-11-34-26-24(21)44-18-32(38-26)16-43-17-32/h5-7,10-11,15,25H,8-9,12-14,16-18H2,1-4H3,(H,34,38)(H,37,41)/t25-/m1/s1
InChIKeyXYMFOUCWVZGJPS-RUZDIDTESA-N
MW647.76 g/mol
LogP4.19
Rot. Bonds5

About methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate

methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate (PubChem CID 166990177) has the molecular formula C32H37N7O6S and a molecular weight of 647.76 g/mol. Its IUPAC name is methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate
PubChem CID166990177
Molecular FormulaC32H37N7O6S
Molecular Weight647.76 g/mol
Exact Mass647.25
IUPAC Namemethyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Sc2ccnc3c2OCC2(COC2)N3)cnc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N7O6S/c1-30(2,3)45-29(41)37-25-19-6-5-10-33-20(19)14-31(25)8-12-39(13-9-31)27-23(28(40)42-4)36-22(15-35-27)46-21-7-11-34-26-24(21)44-18-32(38-26)16-43-17-32/h5-7,10-11,15,25H,8-9,12-14,16-18H2,1-4H3,(H,34,38)(H,37,41)/t25-/m1/s1
InChIKeyXYMFOUCWVZGJPS-RUZDIDTESA-N
XLogP4.19
TPSA149.92 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate (CID 166990177) is methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate is COC(=O)c1nc(Sc2ccnc3c2OCC2(COC2)N3)cnc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate?
The InChIKey is XYMFOUCWVZGJPS-RUZDIDTESA-N. The full InChI is InChI=1S/C32H37N7O6S/c1-30(2,3)45-29(41)37-25-19-6-5-10-33-20(19)14-31(25)8-12-39(13-9-31)27-23(28(40)42-4)36-22(15-35-27)46-21-7-11-34-26-24(21)44-18-32(38-26)16-43-17-32/h5-7,10-11,15,25H,8-9,12-14,16-18H2,1-4H3,(H,34,38)(H,37,41)/t25-/m1/s1.
What are the key properties of methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate?
methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate has a molecular weight of 647.76 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,3'-oxetane]-8-ylsulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 166990177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).