3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
C28H32N4O6 — CID 152791133
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(O)c4cc5c(cn4)OCC5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32N4O6/c1-15-6-7-19-21(31(15)28(36)37-2)8-9-22-24(19)30-26(32(22)18-5-3-4-17(12-18)27(34)35)25(33)20-13-16-10-11-38-23(16)14-29-20/h8-9,13-15,17-18,25,33H,3-7,10-12H2,1-2H3,(H,34,35)/t15-,17?,18?,25?/m0/s1
InChIKeySHLPZDCUQSTVHL-GJEHJIFSSA-N
MW520.59 g/mol
LogP4.17
Rot. Bonds4
About 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 152791133) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid |
|---|---|
| PubChem CID | 152791133 |
| Molecular Formula | C28H32N4O6 |
| Molecular Weight | 520.59 g/mol |
| Exact Mass | 520.23 |
| IUPAC Name | 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid |
| SMILES | COC(=O)N1c2ccc3c(nc(C(O)c4cc5c(cn4)OCC5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C |
| InChI | InChI=1S/C28H32N4O6/c1-15-6-7-19-21(31(15)28(36)37-2)8-9-22-24(19)30-26(32(22)18-5-3-4-17(12-18)27(34)35)25(33)20-13-16-10-11-38-23(16)14-29-20/h8-9,13-15,17-18,25,33H,3-7,10-12H2,1-2H3,(H,34,35)/t15-,17?,18?,25?/m0/s1 |
| InChIKey | SHLPZDCUQSTVHL-GJEHJIFSSA-N |
| XLogP | 4.17 |
| TPSA | 127.01 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 38 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 520.59 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 152791133) is 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(O)c4cc5c(cn4)OCC5)n3C3CCCC(C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SHLPZDCUQSTVHL-GJEHJIFSSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-15-6-7-19-21(31(15)28(36)37-2)8-9-22-24(19)30-26(32(22)18-5-3-4-17(12-18)27(34)35)25(33)20-13-16-10-11-38-23(16)14-29-20/h8-9,13-15,17-18,25,33H,3-7,10-12H2,1-2H3,(H,34,35)/t15-,17?,18?,25?/m0/s1.
What are the key properties of 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-[2,3-dihydrofuro[2,3-c]pyridin-5-yl(hydroxy)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152791133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 152791133 — identifiers, structure, computed properties (public domain)
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