About N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide
N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide (PubChem CID 155060670) has the molecular formula C36H41N3O3
and a molecular weight of 563.74 g/mol. Its IUPAC name is N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide.
Molecular Properties
| Compound Name | N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide |
|---|
| PubChem CID | 155060670 |
|---|
| Molecular Formula | C36H41N3O3 |
|---|
| Molecular Weight | 563.74 g/mol |
|---|
| Exact Mass | 563.31 |
|---|
| IUPAC Name | N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide |
|---|
| SMILES | COc1cc(-c2cccc(N(CC34CCC(c5ccc(C(C)(C)C#N)cc5)(CC3)OC4)C(=O)C3CCCC3)c2)ccn1 |
|---|
| InChI | InChI=1S/C36H41N3O3/c1-34(2,23-37)29-11-13-30(14-12-29)36-18-16-35(17-19-36,25-42-36)24-39(33(40)26-7-4-5-8-26)31-10-6-9-27(21-31)28-15-20-38-32(22-28)41-3/h6,9-15,20-22,26H,4-5,7-8,16-19,24-25H2,1-3H3 |
|---|
| InChIKey | ZTCMTSXOFMWYJG-UHFFFAOYSA-N |
|---|
| XLogP | 7.57 |
|---|
| TPSA | 75.45 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 563.74 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide (CID 155060670) is N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide is COc1cc(-c2cccc(N(CC34CCC(c5ccc(C(C)(C)C#N)cc5)(CC3)OC4)C(=O)C3CCCC3)c2)ccn1.
What is the InChIKey of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide?
The InChIKey is ZTCMTSXOFMWYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3/c1-34(2,23-37)29-11-13-30(14-12-29)36-18-16-35(17-19-36,25-42-36)24-39(33(40)26-7-4-5-8-26)31-10-6-9-27(21-31)28-15-20-38-32(22-28)41-3/h6,9-15,20-22,26H,4-5,7-8,16-19,24-25H2,1-3H3.
What are the key properties of N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide?
N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide has a molecular weight of 563.74 g/mol, XLogP of 7.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2-cyanopropan-2-yl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-N-[3-(2-methoxy-4-pyridinyl)phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 155060670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).