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956189-58-5 | 4-[(3Ar,4s,9bs)-6-ethoxy-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-4-yl]benzoic acid
CAS No: 956189-58-5 Catalog No: AG00IJ8X MDL No:MFCD07403664
Product Description
Catalog Number:
AG00IJ8X
Chemical Name:
4-[(3Ar,4s,9bs)-6-ethoxy-3a,4,5,9b-tetrahydro-3h-cyclopenta[c]quinolin-4-yl]benzoic acid
CAS Number:
956189-58-5
Molecular Formula:
C21H21NO3
Molecular Weight:
335.3963
MDL Number:
MFCD07403664
IUPAC Name:
4-[(3aR,4S,9bS)-6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
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
SMILES:
CCOc1cccc2c1N[C@H](c1ccc(cc1)C(=O)O)[C@H]1[C@@H]2C=CC1
Properties
Complexity:
511
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
335.152g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
335.403g/mol
Monoisotopic Mass:
335.152g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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