About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24874732) has the molecular formula C29H37N5O3
and a molecular weight of 503.65 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
Molecular Properties
| Compound Name | 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide |
|---|
| PubChem CID | 24874732 |
|---|
| Molecular Formula | C29H37N5O3 |
|---|
| Molecular Weight | 503.65 g/mol |
|---|
| Exact Mass | 503.29 |
|---|
| IUPAC Name | 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide |
|---|
| SMILES | CC1(C)CC=C(c2cc(C3(CN4CCOCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 |
|---|
| InChI | InChI=1S/C29H37N5O3/c1-28(2)7-5-21(6-8-28)24-17-22(3-4-25(24)33-27(35)26-31-19-23(18-30)32-26)29(9-13-36-14-10-29)20-34-11-15-37-16-12-34/h3-5,17,19H,6-16,20H2,1-2H3,(H,31,32)(H,33,35) |
|---|
| InChIKey | ITHNVHCTYHJLOI-UHFFFAOYSA-N |
|---|
| XLogP | 4.51 |
|---|
| TPSA | 103.27 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 503.65 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide 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 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide (CID 24874732) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(CN4CCOCC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is ITHNVHCTYHJLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-28(2)7-5-21(6-8-28)24-17-22(3-4-25(24)33-27(35)26-31-19-23(18-30)32-26)29(9-13-36-14-10-29)20-34-11-15-37-16-12-34/h3-5,17,19H,6-16,20H2,1-2H3,(H,31,32)(H,33,35).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(morpholin-4-ylmethyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24874732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).