6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide

C69H69N7O6 — CID 72721152

About 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide

6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide (PubChem CID 72721152) has the molecular formula C69H69N7O6 and a molecular weight of 1092.35 g/mol. Its IUPAC name is 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide.

Molecular Properties

• Compound Name: 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide
• PubChem CID: 72721152
• Molecular Formula: C69H69N7O6
• Molecular Weight: 1092.35 g/mol
• Exact Mass: 1091.53
• IUPAC Name: 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide
• SMILES: O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCN(CCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)CCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C69H69N7O6/c77-64(31-13-16-34-67(80)74-49-58-25-4-1-19-52(58)37-40-55-22-7-10-28-61(55)74)70-43-46-73(47-44-71-65(78)32-14-17-35-68(81)75-50-59-26-5-2-20-53(59)38-41-56-23-8-11-29-62(56)75)48-45-72-66(79)33-15-18-36-69(82)76-51-60-27-6-3-21-54(60)39-42-57-24-9-12-30-63(57)76/h1-12,19-30H,13-18,31-36,43-51H2,(H,70,77)(H,71,78)(H,72,79)
• InChIKey: BIDLHJLQQORBFP-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 151.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.35
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide?

The IUPAC name of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide (CID 72721152) is 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide.

What is the SMILES notation for 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide?

The canonical SMILES for 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide is O=C(CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCN(CCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)CCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide?

The InChIKey is BIDLHJLQQORBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H69N7O6/c77-64(31-13-16-34-67(80)74-49-58-25-4-1-19-52(58)37-40-55-22-7-10-28-61(55)74)70-43-46-73(47-44-71-65(78)32-14-17-35-68(81)75-50-59-26-5-2-20-53(59)38-41-56-23-8-11-29-62(56)75)48-45-72-66(79)33-15-18-36-69(82)76-51-60-27-6-3-21-54(60)39-42-57-24-9-12-30-63(57)76/h1-12,19-30H,13-18,31-36,43-51H2,(H,70,77)(H,71,78)(H,72,79).

What are the key properties of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide?

6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide has a molecular weight of 1092.35 g/mol, XLogP of 9.16, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide is sourced from PubChem (CID 72721152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).