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

C37H46N8O4 — CID 170438710

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

tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170438710) has the molecular formula C37H46N8O4 and a molecular weight of 666.83 g/mol. Its IUPAC name is tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 170438710
• Molecular Formula: C37H46N8O4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.36
• IUPAC Name: tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: COC1(c2cnc(N3CCc4[nH]c5nnc(-c6ccccc6O)cc5c4[C@H]3C)nc2)CCN(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)CC1
• InChI: InChI=1S/C37H46N8O4/c1-23-31-27-16-29(26-8-6-7-9-30(26)46)41-42-32(27)40-28(31)10-13-45(23)33-38-19-24(20-39-33)37(48-5)11-14-43(15-12-37)25-17-36(18-25)21-44(22-36)34(47)49-35(2,3)4/h6-9,16,19-20,23,25,46H,10-15,17-18,21-22H2,1-5H3,(H,40,42)/t23-/m1/s1
• InChIKey: YVGFRGGLRAFNDP-HSZRJFAPSA-N
• XLogP: 5.58
• TPSA: 132.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170438710) is tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is COC1(c2cnc(N3CCc4[nH]c5nnc(-c6ccccc6O)cc5c4[C@H]3C)nc2)CCN(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)CC1.

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

The InChIKey is YVGFRGGLRAFNDP-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H46N8O4/c1-23-31-27-16-29(26-8-6-7-9-30(26)46)41-42-32(27)40-28(31)10-13-45(23)33-38-19-24(20-39-33)37(48-5)11-14-43(15-12-37)25-17-36(18-25)21-44(22-36)34(47)49-35(2,3)4/h6-9,16,19-20,23,25,46H,10-15,17-18,21-22H2,1-5H3,(H,40,42)/t23-/m1/s1.

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

tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 666.83 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[2-[(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]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170438710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).