N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide

C46H58N4O2 — CID 69312756

About N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide (PubChem CID 69312756) has the molecular formula C46H58N4O2 and a molecular weight of 699.00 g/mol. Its IUPAC name is N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide
• PubChem CID: 69312756
• Molecular Formula: C46H58N4O2
• Molecular Weight: 699.00 g/mol
• Exact Mass: 698.46
• IUPAC Name: N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide
• SMILES: O=C(Cc1ccc(CC(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)cc1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
• InChI: InChI=1S/C46H58N4O2/c51-45(47-35-17-13-31(14-18-35)25-27-49-41-21-22-42(49)38-6-2-1-5-37(38)41)29-33-9-11-34(12-10-33)30-46(52)48-36-19-15-32(16-20-36)26-28-50-43-23-24-44(50)40-8-4-3-7-39(40)43/h1-12,31-32,35-36,41-44H,13-30H2,(H,47,51)(H,48,52)/t31?,32?,35?,36?,41-,42+,43-,44+
• InChIKey: LSDPFACMCNYNJI-LMSBHNIGSA-N
• XLogP: 8.69
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.00
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide?

The IUPAC name of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide (CID 69312756) is N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide?

The canonical SMILES for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide is O=C(Cc1ccc(CC(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)cc1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.

What is the InChIKey of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide?

The InChIKey is LSDPFACMCNYNJI-LMSBHNIGSA-N. The full InChI is InChI=1S/C46H58N4O2/c51-45(47-35-17-13-31(14-18-35)25-27-49-41-21-22-42(49)38-6-2-1-5-37(38)41)29-33-9-11-34(12-10-33)30-46(52)48-36-19-15-32(16-20-36)26-28-50-43-23-24-44(50)40-8-4-3-7-39(40)43/h1-12,31-32,35-36,41-44H,13-30H2,(H,47,51)(H,48,52)/t31?,32?,35?,36?,41-,42+,43-,44+.

What are the key properties of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide?

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide has a molecular weight of 699.00 g/mol, XLogP of 8.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[4-[2-[[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 69312756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).