[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate
C40H48N2O4 — CID 15250008
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cnc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cnc2ccccc12
InChIInChI=1S/C40H48N2O4/c1-23(2)27-17-15-25(5)19-35(27)45-39(43)31-21-41-33-13-9-7-11-29(33)37(31)38-30-12-8-10-14-34(30)42-22-32(38)40(44)46-36-20-26(6)16-18-28(36)24(3)4/h7-14,21-28,35-36H,15-20H2,1-6H3/t25-,26-,27+,28+,35-,36-/m1/s1
InChIKeyYBYXIJYFNXUSIR-HYQSHKPMSA-N
MW620.83 g/mol
LogP9.69
Rot. Bonds7
About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate (PubChem CID 15250008) has the molecular formula C40H48N2O4 and a molecular weight of 620.83 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate.
Molecular Properties
| Compound Name | [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate |
|---|---|
| PubChem CID | 15250008 |
| Molecular Formula | C40H48N2O4 |
| Molecular Weight | 620.83 g/mol |
| Exact Mass | 620.36 |
| IUPAC Name | [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate |
| SMILES | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cnc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cnc2ccccc12 |
| InChI | InChI=1S/C40H48N2O4/c1-23(2)27-17-15-25(5)19-35(27)45-39(43)31-21-41-33-13-9-7-11-29(33)37(31)38-30-12-8-10-14-34(30)42-22-32(38)40(44)46-36-20-26(6)16-18-28(36)24(3)4/h7-14,21-28,35-36H,15-20H2,1-6H3/t25-,26-,27+,28+,35-,36-/m1/s1 |
| InChIKey | YBYXIJYFNXUSIR-HYQSHKPMSA-N |
| XLogP | 9.69 |
| TPSA | 78.38 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 620.83 |
| LogP ≤ 5 | 9.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate (CID 15250008) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cnc2ccccc2c1-c1c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cnc2ccccc12.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
The InChIKey is YBYXIJYFNXUSIR-HYQSHKPMSA-N. The full InChI is InChI=1S/C40H48N2O4/c1-23(2)27-17-15-25(5)19-35(27)45-39(43)31-21-41-33-13-9-7-11-29(33)37(31)38-30-12-8-10-14-34(30)42-22-32(38)40(44)46-36-20-26(6)16-18-28(36)24(3)4/h7-14,21-28,35-36H,15-20H2,1-6H3/t25-,26-,27+,28+,35-,36-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate has a molecular weight of 620.83 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylquinolin-4-yl]quinoline-3-carboxylate is sourced from PubChem (CID 15250008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 15250008 — identifiers, structure, computed properties (public domain)
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