N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide

C42H58N4O2 — CID 162540934

About N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide (PubChem CID 162540934) has the molecular formula C42H58N4O2 and a molecular weight of 650.95 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]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide.

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]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide
• PubChem CID: 162540934
• Molecular Formula: C42H58N4O2
• Molecular Weight: 650.95 g/mol
• Exact Mass: 650.46
• IUPAC Name: N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide
• SMILES: CC(C(=O)NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1)C(C)C(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
• InChI: InChI=1S/C42H58N4O2/c1-27(41(47)43-31-15-11-29(12-16-31)23-25-45-37-19-20-38(45)34-8-4-3-7-33(34)37)28(2)42(48)44-32-17-13-30(14-18-32)24-26-46-39-21-22-40(46)36-10-6-5-9-35(36)39/h3-10,27-32,37-40H,11-26H2,1-2H3,(H,43,47)(H,44,48)/t27?,28?,29?,30?,31?,32?,37-,38+,39-,40?/m1/s1
• InChIKey: MXRLPMJILJHWIU-WAQVQXGJSA-N
• XLogP: 8.17
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.95
LogP ≤ 5	8.17
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]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide?

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]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide (CID 162540934) is N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide.

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

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]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide is CC(C(=O)NC1CCC(CCN2C3CC[C@@H]2c2ccccc23)CC1)C(C)C(=O)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]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide?

The InChIKey is MXRLPMJILJHWIU-WAQVQXGJSA-N. The full InChI is InChI=1S/C42H58N4O2/c1-27(41(47)43-31-15-11-29(12-16-31)23-25-45-37-19-20-38(45)34-8-4-3-7-33(34)37)28(2)42(48)44-32-17-13-30(14-18-32)24-26-46-39-21-22-40(46)36-10-6-5-9-35(36)39/h3-10,27-32,37-40H,11-26H2,1-2H3,(H,43,47)(H,44,48)/t27?,28?,29?,30?,31?,32?,37-,38+,39-,40?/m1/s1.

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

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide has a molecular weight of 650.95 g/mol, XLogP of 8.17, 11 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]-N'-[4-[2-[(8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,3-dimethylbutanediamide is sourced from PubChem (CID 162540934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).