3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide

C52H72N6O7Si — CID 167537248

About 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide

3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide (PubChem CID 167537248) has the molecular formula C52H72N6O7Si and a molecular weight of 921.27 g/mol. Its IUPAC name is 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide.

Molecular Properties

• Compound Name: 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide
• PubChem CID: 167537248
• Molecular Formula: C52H72N6O7Si
• Molecular Weight: 921.27 g/mol
• Exact Mass: 920.52
• IUPAC Name: 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide
• SMILES: CCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCOCCCC(=O)CCN1C(=O)C3C4C=CC(C4CCC[Si](C(C)C)(C(C)C)C(C)C)C3C1=O)c1ccccc1-2
• InChI: InChI=1S/C52H72N6O7Si/c1-8-64-31-28-58-50-39-17-10-9-15-37(39)33-57(44-20-12-11-18-43(44)49(50)54-55-58)46(61)23-26-53-45(60)25-30-65-29-13-16-38(59)24-27-56-51(62)47-41-21-22-42(48(47)52(56)63)40(41)19-14-32-66(34(2)3,35(4)5)36(6)7/h9-12,15,17-18,20-22,34-36,40-42,47-48H,8,13-14,16,19,23-33H2,1-7H3,(H,53,60)
• InChIKey: ASCXORZNORECQJ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 153.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.27
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide?

The IUPAC name of 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide (CID 167537248) is 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide.

What is the SMILES notation for 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide?

The canonical SMILES for 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide is CCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCOCCCC(=O)CCN1C(=O)C3C4C=CC(C4CCC[Si](C(C)C)(C(C)C)C(C)C)C3C1=O)c1ccccc1-2.

What is the InChIKey of 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide?

The InChIKey is ASCXORZNORECQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N6O7Si/c1-8-64-31-28-58-50-39-17-10-9-15-37(39)33-57(44-20-12-11-18-43(44)49(50)54-55-58)46(61)23-26-53-45(60)25-30-65-29-13-16-38(59)24-27-56-51(62)47-41-21-22-42(48(47)52(56)63)40(41)19-14-32-66(34(2)3,35(4)5)36(6)7/h9-12,15,17-18,20-22,34-36,40-42,47-48H,8,13-14,16,19,23-33H2,1-7H3,(H,53,60).

What are the key properties of 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide?

3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide has a molecular weight of 921.27 g/mol, XLogP of 8.64, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3,5-dioxo-10-[3-tri(propan-2-yl)silylpropyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-oxohexoxy]-N-[3-[3-(2-ethoxyethyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]propanamide is sourced from PubChem (CID 167537248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).