tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one

C86H92BBrN12O8 — CID 158805931

About tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one

tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one (PubChem CID 158805931) has the molecular formula C86H92BBrN12O8 and a molecular weight of 1512.47 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one
• PubChem CID: 158805931
• Molecular Formula: C86H92BBrN12O8
• Molecular Weight: 1512.47 g/mol
• Exact Mass: 1510.64
• IUPAC Name: tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(N5CCCCC5=O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC1(C)OB(c2ccc(N3CCCCC3=O)cc2)OC1(C)C
• InChI: InChI=1S/C40H40N6O3.C29H28BrN5O2.C17H24BNO3/c1-39(2,3)49-38(48)44-40(22-9-23-40)28-18-14-27(15-19-28)35-34(26-16-20-29(21-17-26)45-25-7-6-13-33(45)47)43-37-30-10-4-5-11-31(30)42-36-32(46(35)37)12-8-24-41-36;1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)33-26-20-8-4-5-9-21(20)32-25-22(35(23)26)10-6-17-31-25;1-16(2)17(3,4)22-18(21-16)13-8-10-14(11-9-13)19-12-6-5-7-15(19)20/h4-5,8,10-12,14-21,24H,6-7,9,13,22-23,25H2,1-3H3,(H,41,42)(H,44,48);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);8-11H,5-7,12H2,1-4H3
• InChIKey: IUBQAJHJMBTDQJ-UHFFFAOYSA-N
• XLogP: 18.57
• TPSA: 221.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.47
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one?

The IUPAC name of tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one (CID 158805931) is tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one.

What is the SMILES notation for tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one?

The canonical SMILES for tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccc(N5CCCCC5=O)cc4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC(C)(C)OC(=O)NC1(c2ccc(-c3c(Br)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.CC1(C)OB(c2ccc(N3CCCCC3=O)cc2)OC1(C)C.

What is the InChIKey of tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one?

The InChIKey is IUBQAJHJMBTDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O3.C29H28BrN5O2.C17H24BNO3/c1-39(2,3)49-38(48)44-40(22-9-23-40)28-18-14-27(15-19-28)35-34(26-16-20-29(21-17-26)45-25-7-6-13-33(45)47)43-37-30-10-4-5-11-31(30)42-36-32(46(35)37)12-8-24-41-36;1-28(2,3)37-27(36)34-29(15-7-16-29)19-13-11-18(12-14-19)23-24(30)33-26-20-8-4-5-9-21(20)32-25-22(35(23)26)10-6-17-31-25;1-16(2)17(3,4)22-18(21-16)13-8-10-14(11-9-13)19-12-6-5-7-15(19)20/h4-5,8,10-12,14-21,24H,6-7,9,13,22-23,25H2,1-3H3,(H,41,42)(H,44,48);4-6,8-14,17H,7,15-16H2,1-3H3,(H,31,32)(H,34,36);8-11H,5-7,12H2,1-4H3.

What are the key properties of tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one?

tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one has a molecular weight of 1512.47 g/mol, XLogP of 18.57, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-(4-bromo-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-[4-[4-(2-oxopiperidin-1-yl)phenyl]-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutyl]carbamate;1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-2-one is sourced from PubChem (CID 158805931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).