1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea

C48H72N6O2 — CID 69312689

About 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea

1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea (PubChem CID 69312689) has the molecular formula C48H72N6O2 and a molecular weight of 765.14 g/mol. Its IUPAC name is 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea
• PubChem CID: 69312689
• Molecular Formula: C48H72N6O2
• Molecular Weight: 765.14 g/mol
• Exact Mass: 764.57
• IUPAC Name: 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea
• SMILES: O=C(NCCCCCCCCCCNC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
• InChI: InChI=1S/C48H72N6O2/c55-47(51-37-21-17-35(18-22-37)29-33-53-43-25-26-44(53)40-14-8-7-13-39(40)43)49-31-11-5-3-1-2-4-6-12-32-50-48(56)52-38-23-19-36(20-24-38)30-34-54-45-27-28-46(54)42-16-10-9-15-41(42)45/h7-10,13-16,35-38,43-46H,1-6,11-12,17-34H2,(H2,49,51,55)(H2,50,52,56)/t35?,36?,37?,38?,43-,44+,45-,46+
• InChIKey: DWNFMLQLTGRPAH-IGHJNALXSA-N
• XLogP: 10.39
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.14
LogP ≤ 5	10.39
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-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea?

The IUPAC name of 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea (CID 69312689) is 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea.

What is the SMILES notation for 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea?

The canonical SMILES for 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea is O=C(NCCCCCCCCCCNC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.

What is the InChIKey of 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea?

The InChIKey is DWNFMLQLTGRPAH-IGHJNALXSA-N. The full InChI is InChI=1S/C48H72N6O2/c55-47(51-37-21-17-35(18-22-37)29-33-53-43-25-26-44(53)40-14-8-7-13-39(40)43)49-31-11-5-3-1-2-4-6-12-32-50-48(56)52-38-23-19-36(20-24-38)30-34-54-45-27-28-46(54)42-16-10-9-15-41(42)45/h7-10,13-16,35-38,43-46H,1-6,11-12,17-34H2,(H2,49,51,55)(H2,50,52,56)/t35?,36?,37?,38?,43-,44+,45-,46+.

What are the key properties of 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea?

1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea has a molecular weight of 765.14 g/mol, XLogP of 10.39, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[10-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]decyl]urea is sourced from PubChem (CID 69312689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).