1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid

C51H64F3N7O4 — CID 157213745

About 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid

1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 157213745) has the molecular formula C51H64F3N7O4 and a molecular weight of 896.11 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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid.

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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 157213745
• Molecular Formula: C51H64F3N7O4
• Molecular Weight: 896.11 g/mol
• Exact Mass: 895.50
• IUPAC Name: 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC(Cc1c[nH]c2ccccc12)NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C49H63N7O2.C2HF3O2/c57-48(52-35-17-13-32(14-18-35)25-27-55-44-21-22-45(55)40-9-2-1-8-39(40)44)51-31-37(29-34-30-50-43-12-6-5-7-38(34)43)54-49(58)53-36-19-15-33(16-20-36)26-28-56-46-23-24-47(56)42-11-4-3-10-41(42)46;3-2(4,5)1(6)7/h1-12,30,32-33,35-37,44-47,50H,13-29,31H2,(H2,51,52,57)(H2,53,54,58);(H,6,7)/t32?,33?,35?,36?,37?,44-,45+,46-,47+
• InChIKey: ASEHPSOADVGDEV-KOZJYXJBSA-N
• XLogP: 9.99
• TPSA: 141.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.11
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?

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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid (CID 157213745) is 1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid.

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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?

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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid is O=C(NCC(Cc1c[nH]c2ccccc12)NC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.O=C(O)C(F)(F)F.

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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is ASEHPSOADVGDEV-KOZJYXJBSA-N. The full InChI is InChI=1S/C49H63N7O2.C2HF3O2/c57-48(52-35-17-13-32(14-18-35)25-27-55-44-21-22-45(55)40-9-2-1-8-39(40)44)51-31-37(29-34-30-50-43-12-6-5-7-38(34)43)54-49(58)53-36-19-15-33(16-20-36)26-28-56-46-23-24-47(56)42-11-4-3-10-41(42)46;3-2(4,5)1(6)7/h1-12,30,32-33,35-37,44-47,50H,13-29,31H2,(H2,51,52,57)(H2,53,54,58);(H,6,7)/t32?,33?,35?,36?,37?,44-,45+,46-,47+;.

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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid?

1-[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-3-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 896.11 g/mol, XLogP of 9.99, 13 rotatable bonds, 6 hydrogen bond donors, and 5 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-[1-[[4-[2-[(1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]carbamoylamino]-3-(1H-indol-3-yl)propan-2-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157213745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).