N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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 162540529

About N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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 162540529) has the molecular formula C46H58N4O2 and a molecular weight of 699.00 g/mol. Its IUPAC name is N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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: 162540529
• Molecular Formula: C46H58N4O2
• Molecular Weight: 699.00 g/mol
• Exact Mass: 698.46
• IUPAC Name: N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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(Cc1cccc(CC(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)c1)NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1
• InChI: InChI=1S/C46H58N4O2/c51-45(47-35-16-12-31(13-17-35)24-26-49-41-20-21-42(49)38-9-2-1-8-37(38)41)29-33-6-5-7-34(28-33)30-46(52)48-36-18-14-32(15-19-36)25-27-50-43-22-23-44(50)40-11-4-3-10-39(40)43/h1-11,28,31-32,35-36,41-44H,12-27,29-30H2,(H,47,51)(H,48,52)/t31?,32?,35?,36?,41-,42+,43-,44?/m1/s1
• InChIKey: YIXNRRXGRHEZMN-XAURTCQHSA-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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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 162540529) is N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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(Cc1cccc(CC(=O)NC2CCC(CCN3[C@@H]4CC[C@H]3c3ccccc34)CC2)c1)NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1.

What is the InChIKey of N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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 YIXNRRXGRHEZMN-XAURTCQHSA-N. The full InChI is InChI=1S/C46H58N4O2/c51-45(47-35-16-12-31(13-17-35)24-26-49-41-20-21-42(49)38-9-2-1-8-37(38)41)29-33-6-5-7-34(28-33)30-46(52)48-36-18-14-32(15-19-36)25-27-50-43-22-23-44(50)40-11-4-3-10-39(40)43/h1-11,28,31-32,35-36,41-44H,12-27,29-30H2,(H,47,51)(H,48,52)/t31?,32?,35?,36?,41-,42+,43-,44?/m1/s1.

What are the key properties of N-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2-[3-[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 162540529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).