About [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
[4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (PubChem CID 121439054) has the molecular formula C31H38N4O4
and a molecular weight of 530.67 g/mol. Its IUPAC name is [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.
Molecular Properties
| Compound Name | [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid |
|---|
| PubChem CID | 121439054 |
|---|
| Molecular Formula | C31H38N4O4 |
|---|
| Molecular Weight | 530.67 g/mol |
|---|
| Exact Mass | 530.29 |
|---|
| IUPAC Name | [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid |
|---|
| SMILES | COc1cc(-c2ncc(NC(=O)CC3CCC(N(C)C(=O)O)CC3)cc2-c2ccccc2)ccc1C(C)(C)N |
|---|
| InChI | InChI=1S/C31H38N4O4/c1-31(2,32)26-15-12-22(17-27(26)39-4)29-25(21-8-6-5-7-9-21)18-23(19-33-29)34-28(36)16-20-10-13-24(14-11-20)35(3)30(37)38/h5-9,12,15,17-20,24H,10-11,13-14,16,32H2,1-4H3,(H,34,36)(H,37,38) |
|---|
| InChIKey | BMDHWTPFDWQYEX-UHFFFAOYSA-N |
|---|
| XLogP | 6.12 |
|---|
| TPSA | 117.78 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.67 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid 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 [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (CID 121439054) is [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is COc1cc(-c2ncc(NC(=O)CC3CCC(N(C)C(=O)O)CC3)cc2-c2ccccc2)ccc1C(C)(C)N.
What is the InChIKey of [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is BMDHWTPFDWQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-31(2,32)26-15-12-22(17-27(26)39-4)29-25(21-8-6-5-7-9-21)18-23(19-33-29)34-28(36)16-20-10-13-24(14-11-20)35(3)30(37)38/h5-9,12,15,17-20,24H,10-11,13-14,16,32H2,1-4H3,(H,34,36)(H,37,38).
What are the key properties of [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
[4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 530.67 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[6-[4-(2-aminopropan-2-yl)-3-methoxyphenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121439054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).