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139232-80-7 | 5H-Pyrano[3,2-c]quinolin-5-one, 2,3,4,6-tetrahydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-(phenylmethyl)-, (3R,4S)-rel-
CAS No: 139232-80-7 Catalog No: AG001AJF MDL No:
Product Description
Catalog Number:
AG001AJF
Chemical Name:
5H-Pyrano[3,2-c]quinolin-5-one, 2,3,4,6-tetrahydro-3-hydroxy-2,2-dimethyl-4-(2-oxo-1-pyrrolidinyl)-6-(phenylmethyl)-, (3R,4S)-rel-
CAS Number:
139232-80-7
Molecular Formula:
C25H26N2O4
Molecular Weight:
418.4849
IUPAC Name:
(3R,4S)-6-benzyl-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrano[3,2-c]quinolin-5-one
InChI:
InChI=1S/C25H26N2O4/c1-25(2)23(29)21(26-14-8-13-19(26)28)20-22(31-25)17-11-6-7-12-18(17)27(24(20)30)15-16-9-4-3-5-10-16/h3-7,9-12,21,23,29H,8,13-15H2,1-2H3/t21-,23+/m0/s1
InChI Key:
KLSKINYBELQIRV-JTHBVZDNSA-N
SMILES:
O=C1CCCN1[C@H]1c2c(OC([C@@H]1O)(C)C)c1ccccc1n(c2=O)Cc1ccccc1
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
418.189g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
418.493g/mol
Monoisotopic Mass:
418.189g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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