About 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70224311) has the molecular formula C36H32N6O4S
and a molecular weight of 644.76 g/mol. Its IUPAC name is 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile |
|---|
| PubChem CID | 70224311 |
|---|
| Molecular Formula | C36H32N6O4S |
|---|
| Molecular Weight | 644.76 g/mol |
|---|
| Exact Mass | 644.22 |
|---|
| IUPAC Name | 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile |
|---|
| SMILES | N#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2C(C2C3CNCC32)S(=O)(=O)c2ccccc2)cc1 |
|---|
| InChI | InChI=1S/C36H32N6O4S/c37-21-26-6-8-27(9-7-26)31(43)18-32-41-36(19-24-10-14-38-15-11-24,20-25-12-16-39-17-13-25)35(44)42(32)34(33-29-22-40-23-30(29)33)47(45,46)28-4-2-1-3-5-28/h1-18,29-30,33-34,40-41H,19-20,22-23H2/b32-18+ |
|---|
| InChIKey | MODRNAGSFCJKIQ-KCSSXMTESA-N |
|---|
| XLogP | 3.29 |
|---|
| TPSA | 145.15 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 644.76 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile 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-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70224311) is 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is N#Cc1ccc(C(=O)/C=C2\NC(Cc3ccncc3)(Cc3ccncc3)C(=O)N2C(C2C3CNCC32)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is MODRNAGSFCJKIQ-KCSSXMTESA-N. The full InChI is InChI=1S/C36H32N6O4S/c37-21-26-6-8-27(9-7-26)31(43)18-32-41-36(19-24-10-14-38-15-11-24,20-25-12-16-39-17-13-25)35(44)42(32)34(33-29-22-40-23-30(29)33)47(45,46)28-4-2-1-3-5-28/h1-18,29-30,33-34,40-41H,19-20,22-23H2/b32-18+.
What are the key properties of 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 644.76 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-[3-azabicyclo[3.1.0]hexan-6-yl(benzenesulfonyl)methyl]-5-oxo-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70224311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).