1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea

C50H76N6O2 — CID 69309123

About 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea

1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea (PubChem CID 69309123) has the molecular formula C50H76N6O2 and a molecular weight of 793.20 g/mol. Its IUPAC name is 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea
• PubChem CID: 69309123
• Molecular Formula: C50H76N6O2
• Molecular Weight: 793.20 g/mol
• Exact Mass: 792.60
• IUPAC Name: 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea
• SMILES: O=C(NCCCCCCCCCCCCNC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
• InChI: InChI=1S/C50H76N6O2/c57-49(53-39-23-19-37(20-24-39)31-35-55-45-27-28-46(55)42-16-10-9-15-41(42)45)51-33-13-7-5-3-1-2-4-6-8-14-34-52-50(58)54-40-25-21-38(22-26-40)32-36-56-47-29-30-48(56)44-18-12-11-17-43(44)47/h9-12,15-18,37-40,45-48H,1-8,13-14,19-36H2,(H2,51,53,57)(H2,52,54,58)/t37?,38?,39?,40?,45-,46+,47-,48+
• InChIKey: VVMKLBDEUQAIIG-ARSTUUDBSA-N
• XLogP: 11.17
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.20
LogP ≤ 5	11.17
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-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea?

The IUPAC name of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea (CID 69309123) is 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea.

What is the SMILES notation for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea?

The canonical SMILES for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea is O=C(NCCCCCCCCCCCCNC(=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-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea?

The InChIKey is VVMKLBDEUQAIIG-ARSTUUDBSA-N. The full InChI is InChI=1S/C50H76N6O2/c57-49(53-39-23-19-37(20-24-39)31-35-55-45-27-28-46(55)42-16-10-9-15-41(42)45)51-33-13-7-5-3-1-2-4-6-8-14-34-52-50(58)54-40-25-21-38(22-26-40)32-36-56-47-29-30-48(56)44-18-12-11-17-43(44)47/h9-12,15-18,37-40,45-48H,1-8,13-14,19-36H2,(H2,51,53,57)(H2,52,54,58)/t37?,38?,39?,40?,45-,46+,47-,48+.

What are the key properties of 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea?

1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea has a molecular weight of 793.20 g/mol, XLogP of 11.17, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[12-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]dodecyl]urea is sourced from PubChem (CID 69309123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).