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94230-89-4 | 2-(CYCLOBUTYLCARBONYL)-1,2,3,4,5,6,7,8-OCTAHYDRO-1-[(4-METHOXYPHENYL)METHYL]ISOQUINOLINE
CAS No: 94230-89-4 Catalog No: AG0065K6 MDL No:
Product Description
Catalog Number:
AG0065K6
Chemical Name:
2-(CYCLOBUTYLCARBONYL)-1,2,3,4,5,6,7,8-OCTAHYDRO-1-[(4-METHOXYPHENYL)METHYL]ISOQUINOLINE
CAS Number:
94230-89-4
Molecular Formula:
C22H29NO2
Molecular Weight:
339.4712
IUPAC Name:
cyclobutyl-[1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-yl]methanone
InChI:
InChI=1S/C22H29NO2/c1-25-19-11-9-16(10-12-19)15-21-20-8-3-2-5-17(20)13-14-23(21)22(24)18-6-4-7-18/h9-12,18,21H,2-8,13-15H2,1H3
InChI Key:
OOXMFCUTPBVMQD-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CC1N(CCC2=C1CCCC2)C(=O)C1CCC1
EC Number:
303-801-6
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.22g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
339.479g/mol
Monoisotopic Mass:
339.22g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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