tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate

C38H48N8O3 — CID 170612963

About tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170612963) has the molecular formula C38H48N8O3 and a molecular weight of 664.86 g/mol. Its IUPAC name is tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 170612963
• Molecular Formula: C38H48N8O3
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.38
• IUPAC Name: tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CC1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(CCC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)cn1
• InChI: InChI=1S/C38H48N8O3/c1-24-33-29-17-31(28-7-5-6-8-32(28)47)42-43-34(29)41-30(33)12-16-46(24)35-39-20-27(21-40-35)26-10-14-44(15-11-26)13-9-25-18-38(19-25)22-45(23-38)36(48)49-37(2,3)4/h5-8,17,20-21,24-26,47H,9-16,18-19,22-23H2,1-4H3,(H,41,43)
• InChIKey: MWEAKVLKFUVGMX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170612963) is tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(CCC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)cn1.

What is the InChIKey of tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is MWEAKVLKFUVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N8O3/c1-24-33-29-17-31(28-7-5-6-8-32(28)47)42-43-34(29)41-30(33)12-16-46(24)35-39-20-27(21-40-35)26-10-14-44(15-11-26)13-9-25-18-38(19-25)22-45(23-38)36(48)49-37(2,3)4/h5-8,17,20-21,24-26,47H,9-16,18-19,22-23H2,1-4H3,(H,41,43).

What are the key properties of tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 664.86 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[4-[2-[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]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170612963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).