2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
C131H180F2N8O19 — CID 158599948
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCOc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(C)(C)CO3)C2)nc2c1CCCC2.COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCC2.Cc1ccc(C2CCC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.Cc1ccc(C2COC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1
InChIInChI=1S/C34H48N2O5.C33H46N2O4.C32H42F2N2O5.C32H44N2O5/c1-23-12-13-26(30-14-16-34(2,3)22-41-30)28(19-23)32(33(37)38)36-17-15-25(21-36)40-18-8-7-9-24-20-31(39-4)27-10-5-6-11-29(27)35-24;1-23-11-14-27(30-15-17-33(2,3)22-39-30)28(20-23)31(32(36)37)35-18-16-26(21-35)38-19-7-6-9-25-13-12-24-8-4-5-10-29(24)34-25;1-21-10-11-24(28-12-14-32(33,34)20-41-28)26(17-21)30(31(37)38)36-15-13-23(19-36)40-16-6-5-7-22-18-29(39-2)25-8-3-4-9-27(25)35-22;1-22-11-14-26(29-20-39-32(2,3)21-38-29)27(18-22)30(31(35)36)34-16-15-25(19-34)37-17-7-6-9-24-13-12-23-8-4-5-10-28(23)33-24/h12-13,19-20,25,30,32H,5-11,14-18,21-22H2,1-4H3,(H,37,38);11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3,(H,36,37);10-11,17-18,23,28,30H,3-9,12-16,19-20H2,1-2H3,(H,37,38);11-14,18,25,29-30H,4-10,15-17,19-21H2,1-3H3,(H,35,36)/t25-,30?,32?;26-,30?,31?;23-,28?,30?;25-,29?,30?/m1111/s1
InChIKeyHVMXFSXPRGHXBO-OXKJCFJESA-N
MW2208.91 g/mol
LogP24.16
Rot. Bonds42
About 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158599948) has the molecular formula C131H180F2N8O19 and a molecular weight of 2208.91 g/mol. Its IUPAC name is 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid |
|---|---|
| PubChem CID | 158599948 |
| Molecular Formula | C131H180F2N8O19 |
| Molecular Weight | 2208.91 g/mol |
| Exact Mass | 2207.33 |
| IUPAC Name | 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid |
| SMILES | COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(C)(C)CO3)C2)nc2c1CCCC2.COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCC2.Cc1ccc(C2CCC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.Cc1ccc(C2COC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1 |
| InChI | InChI=1S/C34H48N2O5.C33H46N2O4.C32H42F2N2O5.C32H44N2O5/c1-23-12-13-26(30-14-16-34(2,3)22-41-30)28(19-23)32(33(37)38)36-17-15-25(21-36)40-18-8-7-9-24-20-31(39-4)27-10-5-6-11-29(27)35-24;1-23-11-14-27(30-15-17-33(2,3)22-39-30)28(20-23)31(32(36)37)35-18-16-26(21-35)38-19-7-6-9-25-13-12-24-8-4-5-10-29(24)34-25;1-21-10-11-24(28-12-14-32(33,34)20-41-28)26(17-21)30(31(37)38)36-15-13-23(19-36)40-16-6-5-7-22-18-29(39-2)25-8-3-4-9-27(25)35-22;1-22-11-14-26(29-20-39-32(2,3)21-38-29)27(18-22)30(31(35)36)34-16-15-25(19-34)37-17-7-6-9-24-13-12-23-8-4-5-10-28(23)33-24/h12-13,19-20,25,30,32H,5-11,14-18,21-22H2,1-4H3,(H,37,38);11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3,(H,36,37);10-11,17-18,23,28,30H,3-9,12-16,19-20H2,1-2H3,(H,37,38);11-14,18,25,29-30H,4-10,15-17,19-21H2,1-3H3,(H,35,36)/t25-,30?,32?;26-,30?,31?;23-,28?,30?;25-,29?,30?/m1111/s1 |
| InChIKey | HVMXFSXPRGHXBO-OXKJCFJESA-N |
| XLogP | 24.16 |
| TPSA | 315.25 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2208.91 |
| LogP ≤ 5 | 24.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 158599948) is 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(C)(C)CO3)C2)nc2c1CCCC2.COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCC2.Cc1ccc(C2CCC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.Cc1ccc(C2COC(C)(C)CO2)c(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)c1.
What is the InChIKey of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is HVMXFSXPRGHXBO-OXKJCFJESA-N. The full InChI is InChI=1S/C34H48N2O5.C33H46N2O4.C32H42F2N2O5.C32H44N2O5/c1-23-12-13-26(30-14-16-34(2,3)22-41-30)28(19-23)32(33(37)38)36-17-15-25(21-36)40-18-8-7-9-24-20-31(39-4)27-10-5-6-11-29(27)35-24;1-23-11-14-27(30-15-17-33(2,3)22-39-30)28(20-23)31(32(36)37)35-18-16-26(21-35)38-19-7-6-9-25-13-12-24-8-4-5-10-29(24)34-25;1-21-10-11-24(28-12-14-32(33,34)20-41-28)26(17-21)30(31(37)38)36-15-13-23(19-36)40-16-6-5-7-22-18-29(39-2)25-8-3-4-9-27(25)35-22;1-22-11-14-26(29-20-39-32(2,3)21-38-29)27(18-22)30(31(35)36)34-16-15-25(19-34)37-17-7-6-9-24-13-12-23-8-4-5-10-28(23)33-24/h12-13,19-20,25,30,32H,5-11,14-18,21-22H2,1-4H3,(H,37,38);11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3,(H,36,37);10-11,17-18,23,28,30H,3-9,12-16,19-20H2,1-2H3,(H,37,38);11-14,18,25,29-30H,4-10,15-17,19-21H2,1-3H3,(H,35,36)/t25-,30?,32?;26-,30?,31?;23-,28?,30?;25-,29?,30?/m1111/s1.
What are the key properties of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 2208.91 g/mol, XLogP of 24.16, 42 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyl-1,4-dioxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158599948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158599948 — identifiers, structure, computed properties (public domain)
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