2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide

C52H68BF2N13O8 — CID 162677684

About 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide

2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide (PubChem CID 162677684) has the molecular formula C52H68BF2N13O8 and a molecular weight of 1052.01 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide
• PubChem CID: 162677684
• Molecular Formula: C52H68BF2N13O8
• Molecular Weight: 1052.01 g/mol
• Exact Mass: 1051.54
• IUPAC Name: 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide
• SMILES: CC1=CC(C)=[N+]2C1=C(CCCCCNC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)cc1)c1c(C)cc(C)n1[B-]2(F)F
• InChI: InChI=1S/C52H68BF2N13O8/c1-36-31-38(3)66-47(36)42(48-37(2)32-39(4)67(48)53(66,54)55)9-6-5-7-15-57-45(69)34-74-30-29-73-28-27-72-26-25-71-24-16-58-46(70)35-76-41-13-11-40(12-14-41)64-20-17-63(18-21-64)19-22-65-50-43(33-59-65)51-60-49(44-10-8-23-75-44)62-68(51)52(56)61-50/h8,10-14,23,31-33H,5-7,9,15-22,24-30,34-35H2,1-4H3,(H2,56,61)(H,57,69)(H,58,70)
• InChIKey: QJNAIOWKPALGIV-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 218.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.01
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide?

The IUPAC name of 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide (CID 162677684) is 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide is CC1=CC(C)=[N+]2C1=C(CCCCCNC(=O)COCCOCCOCCOCCNC(=O)COc1ccc(N3CCN(CCn4ncc5c4nc(N)n4nc(-c6ccco6)nc54)CC3)cc1)c1c(C)cc(C)n1[B-]2(F)F.

What is the InChIKey of 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide?

The InChIKey is QJNAIOWKPALGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68BF2N13O8/c1-36-31-38(3)66-47(36)42(48-37(2)32-39(4)67(48)53(66,54)55)9-6-5-7-15-57-45(69)34-74-30-29-73-28-27-72-26-25-71-24-16-58-46(70)35-76-41-13-11-40(12-14-41)64-20-17-63(18-21-64)19-22-65-50-43(33-59-65)51-60-49(44-10-8-23-75-44)62-68(51)52(56)61-50/h8,10-14,23,31-33H,5-7,9,15-22,24-30,34-35H2,1-4H3,(H2,56,61)(H,57,69)(H,58,70).

What are the key properties of 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide?

2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide has a molecular weight of 1052.01 g/mol, XLogP of 4.88, 28 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[[2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]phenoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-N-[5-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentyl]acetamide is sourced from PubChem (CID 162677684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).