tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C36H44N8O3 — CID 166459155

About tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166459155) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 166459155
• Molecular Formula: C36H44N8O3
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.35
• IUPAC Name: tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: C[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1cnc(C2CCN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)cn1
• InChI: InChI=1S/C36H44N8O3/c1-22-32-26-15-28(25-7-5-6-8-30(25)45)40-41-33(26)39-27(32)11-14-44(22)31-19-37-29(18-38-31)23-9-12-42(13-10-23)24-16-36(17-24)20-43(21-36)34(46)47-35(2,3)4/h5-8,15,18-19,22-24,45H,9-14,16-17,20-21H2,1-4H3,(H,39,41)/t22-/m1/s1
• InChIKey: YWZAAZIVHKXCCK-JOCHJYFZSA-N
• XLogP: 5.82
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166459155) is tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is C[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1cnc(C2CCN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)cn1.

What is the InChIKey of tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is YWZAAZIVHKXCCK-JOCHJYFZSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-22-32-26-15-28(25-7-5-6-8-30(25)45)40-41-33(26)39-27(32)11-14-44(22)31-19-37-29(18-38-31)23-9-12-42(13-10-23)24-16-36(17-24)20-43(21-36)34(46)47-35(2,3)4/h5-8,15,18-19,22-24,45H,9-14,16-17,20-21H2,1-4H3,(H,39,41)/t22-/m1/s1.

What are the key properties of tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166459155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).