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101565-03-1 | 5H-Dibenzo[a,d]cycloheptene-5-carboxylic acid, 10,11-dihydro-5-hydroxy-, 1-methyl-4-piperidinyl ester
CAS No: 101565-03-1 Catalog No: AG0004U5 MDL No:
Product Description
Catalog Number:
AG0004U5
Chemical Name:
5H-Dibenzo[a,d]cycloheptene-5-carboxylic acid, 10,11-dihydro-5-hydroxy-, 1-methyl-4-piperidinyl ester
CAS Number:
101565-03-1
Molecular Formula:
C22H25NO3
Molecular Weight:
351.4388
IUPAC Name:
(1-methylpiperidin-4-yl) 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
InChI:
InChI=1S/C22H25NO3/c1-23-14-12-18(13-15-23)26-21(24)22(25)19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)22/h2-9,18,25H,10-15H2,1H3
InChI Key:
UMTIHXSMCWCTIP-UHFFFAOYSA-N
SMILES:
CN1CCC(CC1)OC(=O)C1(O)c2ccccc2CCc2c1cccc2
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.183g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
351.446g/mol
Monoisotopic Mass:
351.183g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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