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39488-11-4 | 2-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]-3a,4,7,7a-tetrahydro-1h-4,7-methanoisoindole-1,3(2h)-dione hydrochloride(1:1)
CAS No: 39488-11-4 Catalog No: AG007931 MDL No:
Product Description
Catalog Number:
AG007931
Chemical Name:
2-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]-3a,4,7,7a-tetrahydro-1h-4,7-methanoisoindole-1,3(2h)-dione hydrochloride(1:1)
CAS Number:
39488-11-4
Molecular Formula:
C17H21ClN2O2
Molecular Weight:
320.8138
IUPAC Name:
4-(4-pyrrolidin-1-ylbut-2-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hydrochloride
InChI:
InChI=1S/C17H20N2O2.ClH/c20-16-14-12-5-6-13(11-12)15(14)17(21)19(16)10-4-3-9-18-7-1-2-8-18;/h5-6,12-15H,1-2,7-11H2;1H
InChI Key:
LUKIUWPZNJXNMF-UHFFFAOYSA-N
SMILES:
O=C1N(CC#CCN2CCCC2)C(=O)C2C1C1C=CC2C1.Cl
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.129g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
320.817g/mol
Monoisotopic Mass:
320.129g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
40.6A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
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