About (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506671) has the molecular formula C32H41N5O2
and a molecular weight of 527.71 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
|---|
| PubChem CID | 162506671 |
|---|
| Molecular Formula | C32H41N5O2 |
|---|
| Molecular Weight | 527.71 g/mol |
|---|
| Exact Mass | 527.33 |
|---|
| IUPAC Name | (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide |
|---|
| SMILES | CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)[nH]1 |
|---|
| InChI | InChI=1S/C32H41N5O2/c1-3-26(38)9-5-4-6-10-28(36-31(39)27-20-32(27)15-18-37(2)19-16-32)30-34-22-29(35-30)24-13-11-23(12-14-24)25-8-7-17-33-21-25/h7-8,11-14,17,21-22,27-28H,3-6,9-10,15-16,18-20H2,1-2H3,(H,34,35)(H,36,39)/t27-,28+/m1/s1 |
|---|
| InChIKey | DDNWDPJEUUPJGI-IZLXSDGUSA-N |
|---|
| XLogP | 5.96 |
|---|
| TPSA | 90.98 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 527.71 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-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 (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506671) is (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cccnc3)cc2)[nH]1.
What is the InChIKey of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DDNWDPJEUUPJGI-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-3-26(38)9-5-4-6-10-28(36-31(39)27-20-32(27)15-18-37(2)19-16-32)30-34-22-29(35-30)24-13-11-23(12-14-24)25-8-7-17-33-21-25/h7-8,11-14,17,21-22,27-28H,3-6,9-10,15-16,18-20H2,1-2H3,(H,34,35)(H,36,39)/t27-,28+/m1/s1.
What are the key properties of (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).