1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea

C57H70N6O2 — CID 11528026

About 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea (PubChem CID 11528026) has the molecular formula C57H70N6O2 and a molecular weight of 871.23 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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea
• PubChem CID: 11528026
• Molecular Formula: C57H70N6O2
• Molecular Weight: 871.23 g/mol
• Exact Mass: 870.56
• IUPAC Name: 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea
• SMILES: O=C(NCCCc1c2ccccc2c(CCNC(=O)NC2CCC(CCN3C4CCC3c3ccccc34)CC2)c2ccccc12)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
• InChI: InChI=1S/C57H70N6O2/c64-56(60-40-23-19-38(20-24-40)32-36-62-52-27-28-53(62)49-15-6-5-14-48(49)52)58-34-9-18-46-42-10-1-3-12-44(42)47(45-13-4-2-11-43(45)46)31-35-59-57(65)61-41-25-21-39(22-26-41)33-37-63-54-29-30-55(63)51-17-8-7-16-50(51)54/h1-8,10-17,38-41,52-55H,9,18-37H2,(H2,58,60,64)(H2,59,61,65)
• InChIKey: IYQJZSYMNKHVPN-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.23
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea (CID 11528026) is 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea is O=C(NCCCc1c2ccccc2c(CCNC(=O)NC2CCC(CCN3C4CCC3c3ccccc34)CC2)c2ccccc12)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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea?

The InChIKey is IYQJZSYMNKHVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H70N6O2/c64-56(60-40-23-19-38(20-24-40)32-36-62-52-27-28-53(62)49-15-6-5-14-48(49)52)58-34-9-18-46-42-10-1-3-12-44(42)47(45-13-4-2-11-43(45)46)31-35-59-57(65)61-41-25-21-39(22-26-41)33-37-63-54-29-30-55(63)51-17-8-7-16-50(51)54/h1-8,10-17,38-41,52-55H,9,18-37H2,(H2,58,60,64)(H2,59,61,65).

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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea?

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[3-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea has a molecular weight of 871.23 g/mol, XLogP of 11.75, 15 rotatable bonds, 4 hydrogen bond donors, and 4 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-[10-[2-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]ethyl]anthracen-9-yl]propyl]urea is sourced from PubChem (CID 11528026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).