4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-4-oxo-N-(2,5,8,11-tetraoxatridecan-13-yl)butanamide

4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-4-oxo-N-(2,5,8,11-tetraoxatridecan-13-yl)butanamide

CAS: 2228857-36-9

Formula: C28H34N2O6

SMILES: COCCOCCOCCOCCNC(=O)CCC(=O)N1CC2=CC=CC=C2C#CC2=CC=CC=C12

IUPAC: 4-{2-azatricyclo[10.4.0.0?,?]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-4-oxo-N-(2,5,8,11-tetraoxatridecan-13-yl)butanamide

InChI: InChI=1S/C28H34N2O6/c1-33-16-17-35-20-21-36-19-18-34-15-14-29-27(31)12-13-28(32)30-22-25-8-3-2-6-23(25)10-11-24-7-4-5-9-26(24)30/h2-9H,12-22H2,1H3,(H,29,31)

Composition: C (68.00%), H (6.93%), N (5.66%), O (19.41%)

Molar Mass: 494.588

Atom Count: 70

Heavy Atom Count: 36

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	494.241686823
Formal Charge	0
FSP3	0.43
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
InChIKey	CUEOILOXVJZHLK-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	132.21
Topological Polar Surface Area	86.33
Polarizability	52.73
Ring Count	3
Rotatable Bond Count	15

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