tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C37H48N8O3 — CID 166459340

About tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166459340) has the molecular formula C37H48N8O3 and a molecular weight of 652.84 g/mol. Its IUPAC name is tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 166459340
• Molecular Formula: C37H48N8O3
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.38
• IUPAC Name: tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CC1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1C1=NCC(C2CCN(CC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)=CN1
• InChI: InChI=1S/C37H48N8O3/c1-23-32-28-15-30(27-7-5-6-8-31(27)46)41-42-33(28)40-29(32)11-14-45(23)34-38-18-26(19-39-34)25-9-12-43(13-10-25)20-24-16-37(17-24)21-44(22-37)35(47)48-36(2,3)4/h5-8,15,18,23-25,46H,9-14,16-17,19-22H2,1-4H3,(H,38,39)(H,40,42)
• InChIKey: OXAYDOBEEVAMPH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 122.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166459340) is tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1C1=NCC(C2CCN(CC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)=CN1.

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

The InChIKey is OXAYDOBEEVAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O3/c1-23-32-28-15-30(27-7-5-6-8-31(27)46)41-42-33(28)40-29(32)11-14-45(23)34-38-18-26(19-39-34)25-9-12-43(13-10-25)20-24-16-37(17-24)21-44(22-37)35(47)48-36(2,3)4/h5-8,15,18,23-25,46H,9-14,16-17,19-22H2,1-4H3,(H,38,39)(H,40,42).

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

tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 652.84 g/mol, XLogP of 5.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[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]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166459340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).