(+/-)-lanabecestat

(+/-)-lanabecestat

CAS: 1383982-64-6

Formula: C26H28N4O

SMILES: COC1CCC2(CC3=C(C=C(C=C3)C3=CN=CC(=C3)C#CC)C22N=C(C)C(N)=N2)CC1

IUPAC: 4-methoxy-5''-methyl-6'-[5-(prop-1-yn-1-yl)pyridin-3-yl]-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

InChI: InChI=1/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)

Composition: C (75.70%), H (6.84%), N (13.58%), O (3.88%)

Molar Mass: 412.537

Atom Count: 59

Heavy Atom Count: 31

Properties

Properties

Common Names	(+/-)-lanabecestat
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	412.226311538
Formal Charge	0
FSP3	0.42
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	WKDNQONLGXOZRG-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	120.18
Topological Polar Surface Area	72.86
Polarizability	47.93
Ring Count	5
Rotatable Bond Count	3

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