1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea

C48H72N6O5 — CID 11665036

IUPAC1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea
SMILESO=C(NCCCOCCOCCOCCCNC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C48H72N6O5/c55-47(51-37-15-11-35(12-16-37)23-27-53-43-19-20-44(53)40-8-2-1-7-39(40)43)49-25-5-29-57-31-33-59-34-32-58-30-6-26-50-48(56)52-38-17-13-36(14-18-38)24-28-54-45-21-22-46(54)42-10-4-3-9-41(42)45/h1-4,7-10,35-38,43-46H,5-6,11-34H2,(H2,49,51,55)(H2,50,52,56)
InChIKeySOYHDADXWXKLES-UHFFFAOYSA-N
MW813.14 g/mol
LogP8.10
Rot. Bonds22

About 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea (PubChem CID 11665036) has the molecular formula C48H72N6O5 and a molecular weight of 813.14 g/mol. Its IUPAC name is 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea.

Molecular Properties

Compound Name1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea
PubChem CID11665036
Molecular FormulaC48H72N6O5
Molecular Weight813.14 g/mol
Exact Mass812.56
IUPAC Name1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea
SMILESO=C(NCCCOCCOCCOCCCNC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C48H72N6O5/c55-47(51-37-15-11-35(12-16-37)23-27-53-43-19-20-44(53)40-8-2-1-7-39(40)43)49-25-5-29-57-31-33-59-34-32-58-30-6-26-50-48(56)52-38-17-13-36(14-18-38)24-28-54-45-21-22-46(54)42-10-4-3-9-41(42)45/h1-4,7-10,35-38,43-46H,5-6,11-34H2,(H2,49,51,55)(H2,50,52,56)
InChIKeySOYHDADXWXKLES-UHFFFAOYSA-N
XLogP8.10
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.14
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea?
The IUPAC name of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea (CID 11665036) is 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea.
What is the SMILES notation for 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea?
The canonical SMILES for 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea is O=C(NCCCOCCOCCOCCCNC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1.
What is the InChIKey of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea?
The InChIKey is SOYHDADXWXKLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H72N6O5/c55-47(51-37-15-11-35(12-16-37)23-27-53-43-19-20-44(53)40-8-2-1-7-39(40)43)49-25-5-29-57-31-33-59-34-32-58-30-6-26-50-48(56)52-38-17-13-36(14-18-38)24-28-54-45-21-22-46(54)42-10-4-3-9-41(42)45/h1-4,7-10,35-38,43-46H,5-6,11-34H2,(H2,49,51,55)(H2,50,52,56).
What are the key properties of 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea?
1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea has a molecular weight of 813.14 g/mol, XLogP of 8.10, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[2-[2-[3-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]propoxy]ethoxy]ethoxy]propyl]urea is sourced from PubChem (CID 11665036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).