tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate

C55H60N10O8 — CID 160551578

About tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate

tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate (PubChem CID 160551578) has the molecular formula C55H60N10O8 and a molecular weight of 989.15 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
• PubChem CID: 160551578
• Molecular Formula: C55H60N10O8
• Molecular Weight: 989.15 g/mol
• Exact Mass: 988.46
• IUPAC Name: tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate
• SMILES: COc1cccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(C4)CN(C(=O)OC(C)(C)C)C2)c1.COc1cccc(-c2ncc3c(n2)-c2c(c4c(n2C)CC2(CN(C(=O)OC(C)(C)C)C2)NC4=O)CC3)c1
• InChI: InChI=1S/C28H31N5O4.C27H29N5O4/c1-27(2,3)37-26(35)33-14-28(15-33)12-20-21(25(34)31-28)19-10-9-17-13-29-24(30-22(17)23(19)32(20)4)16-7-6-8-18(11-16)36-5;1-26(2,3)36-25(34)32-13-27(14-32)11-19-20(24(33)31-27)18-9-8-16-12-28-23(30-21(16)22(18)29-19)15-6-5-7-17(10-15)35-4/h6-8,11,13H,9-10,12,14-15H2,1-5H3,(H,31,34);5-7,10,12,29H,8-9,11,13-14H2,1-4H3,(H,31,33)
• InChIKey: QYDKAXMNDOAJEL-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 208.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.15
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?

The IUPAC name of tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate (CID 160551578) is tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?

The canonical SMILES for tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate is COc1cccc(-c2ncc3c(n2)-c2[nH]c4c(c2CC3)C(=O)NC2(C4)CN(C(=O)OC(C)(C)C)C2)c1.COc1cccc(-c2ncc3c(n2)-c2c(c4c(n2C)CC2(CN(C(=O)OC(C)(C)C)C2)NC4=O)CC3)c1.

What is the InChIKey of tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?

The InChIKey is QYDKAXMNDOAJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4.C27H29N5O4/c1-27(2,3)37-26(35)33-14-28(15-33)12-20-21(25(34)31-28)19-10-9-17-13-29-24(30-22(17)23(19)32(20)4)16-7-6-8-18(11-16)36-5;1-26(2,3)36-25(34)32-13-27(14-32)11-19-20(24(33)31-27)18-9-8-16-12-28-23(30-21(16)22(18)29-19)15-6-5-7-17(10-15)35-4/h6-8,11,13H,9-10,12,14-15H2,1-5H3,(H,31,34);5-7,10,12,29H,8-9,11,13-14H2,1-4H3,(H,31,33).

What are the key properties of tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate?

tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate has a molecular weight of 989.15 g/mol, XLogP of 7.05, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3-methoxyphenyl)-17-methyl-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate;tert-butyl 4-(3-methoxyphenyl)-12-oxospiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 160551578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).