Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
C29H32N4O6 — CID 155416106
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtrans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)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@@H](O)c4ccc5oc(C)nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H32N4O6/c1-15-7-9-20-22(32(15)29(37)38-3)10-11-23-25(20)31-27(33(23)19-6-4-5-18(13-19)28(35)36)26(34)17-8-12-24-21(14-17)30-16(2)39-24/h8,10-12,14-15,18-19,26,34H,4-7,9,13H2,1-3H3,(H,35,36)/t15-,18+,19+,26-/m0/s1
InChIKeyUCFSUNZUUXRHAH-KKFRHIHLSA-N
MW532.60 g/mol
LogP5.29
Rot. Bonds4
About Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 155416106) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid |
|---|---|
| PubChem CID | 155416106 |
| Molecular Formula | C29H32N4O6 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.23 |
| IUPAC Name | trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)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@@H](O)c4ccc5oc(C)nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C |
| InChI | InChI=1S/C29H32N4O6/c1-15-7-9-20-22(32(15)29(37)38-3)10-11-23-25(20)31-27(33(23)19-6-4-5-18(13-19)28(35)36)26(34)17-8-12-24-21(14-17)30-16(2)39-24/h8,10-12,14-15,18-19,26,34H,4-7,9,13H2,1-3H3,(H,35,36)/t15-,18+,19+,26-/m0/s1 |
| InChIKey | UCFSUNZUUXRHAH-KKFRHIHLSA-N |
| XLogP | 5.29 |
| TPSA | 130.92 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 39 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 532.60 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 155416106) is trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)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 Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)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@@H](O)c4ccc5oc(C)nc5c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UCFSUNZUUXRHAH-KKFRHIHLSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-15-7-9-20-22(32(15)29(37)38-3)10-11-23-25(20)31-27(33(23)19-6-4-5-18(13-19)28(35)36)26(34)17-8-12-24-21(14-17)30-16(2)39-24/h8,10-12,14-15,18-19,26,34H,4-7,9,13H2,1-3H3,(H,35,36)/t15-,18+,19+,26-/m0/s1.
What are the key properties of Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)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 532.60 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1R,3R)-3-[(7S)-2-[(S)-hydroxy-(2-methyl-1,3-benzoxazol-5-yl)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 155416106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155416106 — identifiers, structure, computed properties (public domain)
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