About 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 135386740) has the molecular formula C26H35ClN6O3
and a molecular weight of 515.06 g/mol. Its IUPAC name is 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide |
|---|
| PubChem CID | 135386740 |
|---|
| Molecular Formula | C26H35ClN6O3 |
|---|
| Molecular Weight | 515.06 g/mol |
|---|
| Exact Mass | 514.25 |
|---|
| IUPAC Name | 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide |
|---|
| SMILES | CN(C)C(=O)C1CCN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)CC1 |
|---|
| InChI | InChI=1S/C26H35ClN6O3/c1-26(2,36)10-13-33-22-14-18(6-7-21(22)31(5)25(33)35)29-20-15-23(28-16-19(20)27)32-11-8-17(9-12-32)24(34)30(3)4/h6-7,14-17,36H,8-13H2,1-5H3,(H,28,29) |
|---|
| InChIKey | JTGDVRDKVOVKOJ-UHFFFAOYSA-N |
|---|
| XLogP | 3.60 |
|---|
| TPSA | 95.63 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 515.06 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-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 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide (CID 135386740) is 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)CC1.
What is the InChIKey of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is JTGDVRDKVOVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O3/c1-26(2,36)10-13-33-22-14-18(6-7-21(22)31(5)25(33)35)29-20-15-23(28-16-19(20)27)32-11-8-17(9-12-32)24(34)30(3)4/h6-7,14-17,36H,8-13H2,1-5H3,(H,28,29).
What are the key properties of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 515.06 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 135386740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).