4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide

C76H114N6O25 — CID 167214541

About 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (PubChem CID 167214541) has the molecular formula C76H114N6O25 and a molecular weight of 1511.76 g/mol. Its IUPAC name is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
• PubChem CID: 167214541
• Molecular Formula: C76H114N6O25
• Molecular Weight: 1511.76 g/mol
• Exact Mass: 1510.78
• IUPAC Name: 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
• SMILES: C#CCOCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOCC#C)(COCCC(=O)NCCOCCOCCOCCOCC#C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C76H114N6O25/c1-4-27-89-38-46-97-54-58-101-51-43-94-35-24-78-71(84)19-31-105-63-76(64-106-32-20-72(85)79-25-36-95-44-52-102-59-55-98-47-39-90-28-5-2,65-107-33-21-73(86)80-26-37-96-45-53-103-60-56-99-48-40-91-29-6-3)81-74(87)22-30-92-41-49-100-57-61-104-50-42-93-34-23-77-70(83)17-18-75(88)82-62-68-13-8-7-11-66(68)15-16-67-12-9-10-14-69(67)82/h1-3,7-14H,17-65H2,(H,77,83)(H,78,84)(H,79,85)(H,80,86)(H,81,87)
• InChIKey: PJSHGIINLVZLOS-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 341.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 73
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1511.76
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

The IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (CID 167214541) is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.

What is the SMILES notation for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

The canonical SMILES for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is C#CCOCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOCC#C)(COCCC(=O)NCCOCCOCCOCCOCC#C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

The InChIKey is PJSHGIINLVZLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H114N6O25/c1-4-27-89-38-46-97-54-58-101-51-43-94-35-24-78-71(84)19-31-105-63-76(64-106-32-20-72(85)79-25-36-95-44-52-102-59-55-98-47-39-90-28-5-2,65-107-33-21-73(86)80-26-37-96-45-53-103-60-56-99-48-40-91-29-6-3)81-74(87)22-30-92-41-49-100-57-61-104-50-42-93-34-23-77-70(83)17-18-75(88)82-62-68-13-8-7-11-66(68)15-16-67-12-9-10-14-69(67)82/h1-3,7-14H,17-65H2,(H,77,83)(H,78,84)(H,79,85)(H,80,86)(H,81,87).

What are the key properties of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 1511.76 g/mol, XLogP of 0.81, 73 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-[[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 167214541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).