1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea
C36H39IN8O6S — CID 163855989
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea
SMILESCCCC(I)c1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(=O)N(C)C(=O)N(C)S(C)(=O)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C36H39IN8O6S/c1-6-9-28(37)30-21-33(45(42-30)25-14-12-23(2)13-15-25)41-34(46)39-29-16-17-31(27-11-8-7-10-26(27)29)51-22-24-18-19-38-32(20-24)40-35(47)43(3)36(48)44(4)52(5,49)50/h7-8,10-21,28H,6,9,22H2,1-5H3,(H,38,40,47)(H2,39,41,46)
InChIKeyOYIROBGSWSXXIL-UHFFFAOYSA-N
MW838.73 g/mol
LogP7.70
Rot. Bonds11
About 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea
1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea (PubChem CID 163855989) has the molecular formula C36H39IN8O6S and a molecular weight of 838.73 g/mol. Its IUPAC name is 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea.
Molecular Properties
| Compound Name | 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea |
|---|---|
| PubChem CID | 163855989 |
| Molecular Formula | C36H39IN8O6S |
| Molecular Weight | 838.73 g/mol |
| Exact Mass | 838.18 |
| IUPAC Name | 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea |
| SMILES | CCCC(I)c1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(=O)N(C)C(=O)N(C)S(C)(=O)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1 |
| InChI | InChI=1S/C36H39IN8O6S/c1-6-9-28(37)30-21-33(45(42-30)25-14-12-23(2)13-15-25)41-34(46)39-29-16-17-31(27-11-8-7-10-26(27)29)51-22-24-18-19-38-32(20-24)40-35(47)43(3)36(48)44(4)52(5,49)50/h7-8,10-21,28H,6,9,22H2,1-5H3,(H,38,40,47)(H2,39,41,46) |
| InChIKey | OYIROBGSWSXXIL-UHFFFAOYSA-N |
| XLogP | 7.70 |
| TPSA | 167.86 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 838.73 |
| LogP ≤ 5 | 7.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?
The IUPAC name of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea (CID 163855989) is 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea.
What is the SMILES notation for 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?
The canonical SMILES for 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea is CCCC(I)c1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(=O)N(C)C(=O)N(C)S(C)(=O)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?
The InChIKey is OYIROBGSWSXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39IN8O6S/c1-6-9-28(37)30-21-33(45(42-30)25-14-12-23(2)13-15-25)41-34(46)39-29-16-17-31(27-11-8-7-10-26(27)29)51-22-24-18-19-38-32(20-24)40-35(47)43(3)36(48)44(4)52(5,49)50/h7-8,10-21,28H,6,9,22H2,1-5H3,(H,38,40,47)(H2,39,41,46).
What are the key properties of 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea?
1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea has a molecular weight of 838.73 g/mol, XLogP of 7.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[[3-(1-iodobutyl)-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]carbamoyl]-1,3-dimethyl-3-methylsulfonylurea is sourced from PubChem (CID 163855989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163855989 — identifiers, structure, computed properties (public domain)
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