1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid
C43H68N6O5 — CID 169152405
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid
SMILESCC.COc1cccc(OC)c1-c1cc(C(=O)NC2(C)C(C)CC3CC(C)CC2C3)nn1-c1ccc(NCCCN(C)CCCN)cc1C(C)C.O=CO
InChIInChI=1S/C40H60N6O3.C2H6.CH2O2/c1-26(2)32-24-31(42-17-11-19-45(6)18-10-16-41)14-15-34(32)46-35(38-36(48-7)12-9-13-37(38)49-8)25-33(44-46)39(47)43-40(5)28(4)22-29-20-27(3)21-30(40)23-29;1-2;2-1-3/h9,12-15,24-30,42H,10-11,16-23,41H2,1-8H3,(H,43,47);1-2H3;1H,(H,2,3)
InChIKeyIXUVDKMKLYIJBE-UHFFFAOYSA-N
MW749.05 g/mol
LogP8.07
Rot. Bonds15
About 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid
1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid (PubChem CID 169152405) has the molecular formula C43H68N6O5 and a molecular weight of 749.05 g/mol. Its IUPAC name is 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid.
Molecular Properties
| Compound Name | 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid |
|---|---|
| PubChem CID | 169152405 |
| Molecular Formula | C43H68N6O5 |
| Molecular Weight | 749.05 g/mol |
| Exact Mass | 748.53 |
| IUPAC Name | 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid |
| SMILES | CC.COc1cccc(OC)c1-c1cc(C(=O)NC2(C)C(C)CC3CC(C)CC2C3)nn1-c1ccc(NCCCN(C)CCCN)cc1C(C)C.O=CO |
| InChI | InChI=1S/C40H60N6O3.C2H6.CH2O2/c1-26(2)32-24-31(42-17-11-19-45(6)18-10-16-41)14-15-34(32)46-35(38-36(48-7)12-9-13-37(38)49-8)25-33(44-46)39(47)43-40(5)28(4)22-29-20-27(3)21-30(40)23-29;1-2;2-1-3/h9,12-15,24-30,42H,10-11,16-23,41H2,1-8H3,(H,43,47);1-2H3;1H,(H,2,3) |
| InChIKey | IXUVDKMKLYIJBE-UHFFFAOYSA-N |
| XLogP | 8.07 |
| TPSA | 143.97 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 749.05 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid?
The IUPAC name of 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid (CID 169152405) is 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid.
What is the SMILES notation for 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid?
The canonical SMILES for 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid is CC.COc1cccc(OC)c1-c1cc(C(=O)NC2(C)C(C)CC3CC(C)CC2C3)nn1-c1ccc(NCCCN(C)CCCN)cc1C(C)C.O=CO.
What is the InChIKey of 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid?
The InChIKey is IXUVDKMKLYIJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N6O3.C2H6.CH2O2/c1-26(2)32-24-31(42-17-11-19-45(6)18-10-16-41)14-15-34(32)46-35(38-36(48-7)12-9-13-37(38)49-8)25-33(44-46)39(47)43-40(5)28(4)22-29-20-27(3)21-30(40)23-29;1-2;2-1-3/h9,12-15,24-30,42H,10-11,16-23,41H2,1-8H3,(H,43,47);1-2H3;1H,(H,2,3).
What are the key properties of 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid?
1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid has a molecular weight of 749.05 g/mol, XLogP of 8.07, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)-N-(2,3,7-trimethyl-2-bicyclo[3.3.1]nonanyl)pyrazole-3-carboxamide;ethane;formic acid is sourced from PubChem (CID 169152405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 169152405 — identifiers, structure, computed properties (public domain)
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