4-[(3aR,4S,9bS)-6-Ethoxy-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-4-yl]benzoic Acid - CAS 956189-58-5
Catalog: |
BB065967 |
Product Name: |
4-[(3aR,4S,9bS)-6-Ethoxy-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-4-yl]benzoic Acid |
CAS: |
956189-58-5 |
Synonyms: |
4-[(3aR,4S,9bS)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid; LIN28 inhibitor LI71 enantiomer; 4-((3aR,4S,9bS)-6-Ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid |
IUPAC Name: | 4-[(3aR,4S,9bS)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid |
Molecular Weight: | 335.4 |
Molecular Formula: | C21H21NO3 |
Canonical SMILES: | CCOC1=CC=CC2=C1NC(C3C2C=CC3)C4=CC=C(C=C4)C(=O)O |
InChI: | InChI=1S/C21H21NO3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)24/h3-5,7-12,15-16,19,22H,2,6H2,1H3,(H,23,24)/t15-,16+,19+/m0/s1 |
InChI Key: | QWJMABCFVYELBB-FRQCXROJSA-N |
Complexity: | 511 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 3 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 335.15214353 |
Formal Charge: | 0 |
Heavy Atom Count: | 25 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 335.15214353 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 58.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.2 |
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