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

C42H60N6O2 — CID 11614522

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

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea (PubChem CID 11614522) has the molecular formula C42H60N6O2 and a molecular weight of 680.98 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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea
• PubChem CID: 11614522
• Molecular Formula: C42H60N6O2
• Molecular Weight: 680.98 g/mol
• Exact Mass: 680.48
• IUPAC Name: 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea
• SMILES: O=C(NCCCCNC(=O)NC1CCC(CCN2C3CCC2c2ccccc23)CC1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
• InChI: InChI=1S/C42H60N6O2/c49-41(45-31-15-11-29(12-16-31)23-27-47-37-19-20-38(47)34-8-2-1-7-33(34)37)43-25-5-6-26-44-42(50)46-32-17-13-30(14-18-32)24-28-48-39-21-22-40(48)36-10-4-3-9-35(36)39/h1-4,7-10,29-32,37-40H,5-6,11-28H2,(H2,43,45,49)(H2,44,46,50)
• InChIKey: HYNMDKYIANQAFZ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.98
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea (CID 11614522) is 1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea is O=C(NCCCCNC(=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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea?

The InChIKey is HYNMDKYIANQAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O2/c49-41(45-31-15-11-29(12-16-31)23-27-47-37-19-20-38(47)34-8-2-1-7-33(34)37)43-25-5-6-26-44-42(50)46-32-17-13-30(14-18-32)24-28-48-39-21-22-40(48)36-10-4-3-9-35(36)39/h1-4,7-10,29-32,37-40H,5-6,11-28H2,(H2,43,45,49)(H2,44,46,50).

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

1-[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]-3-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea has a molecular weight of 680.98 g/mol, XLogP of 8.05, 13 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-[4-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]carbamoylamino]butyl]urea is sourced from PubChem (CID 11614522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).