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182349-12-8 | 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (2E)-2-butenedioate (1:1)
CAS No: 182349-12-8 Catalog No: AG0023OM MDL No:MFCD00926499
Product Description
Catalog Number:
AG0023OM
Chemical Name:
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (2E)-2-butenedioate (1:1)
CAS Number:
182349-12-8
Molecular Formula:
C30H30ClN3O4
Molecular Weight:
532.0299
MDL Number:
MFCD00926499
IUPAC Name:
(E)-but-2-enedioic acid;13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
InChI:
InChI=1S/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
JYBLCDXVHQWMSU-WLHGVMLRSA-N
SMILES:
Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1.OC(=O)/C=C/C(=O)O
UNII:
XJ6OT32M93
Properties
Complexity:
728
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
531.192g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
532.037g/mol
Monoisotopic Mass:
531.192g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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