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(2E)-1-{4-methyl-7-[2-(piperidin-1-yl)ethyl]-2,3,7-triazatricyclo[6.4.0.0²,?]dodeca-1(12),3,5,8,10-pentaen-5-yl}-3-(4-nitrophenyl)prop-2-en-1-one

(2E)-1-{4-methyl-7-[2-(piperidin-1-yl)ethyl]-2,3,7-triazatricyclo[6.4.0.0²,?]dodeca-1(12),3,5,8,10-pentaen-5-yl}-3-(4-nitrophenyl)prop-2-en-1-one

Formula: C26H27N5O3

SMILES: CC1=NN2C3=CC=CC=C3N(CCN3CCCCC3)C2=C1C(=O)C=CC1=CC=C(C=C1)[N+]([O-])=O

IUPAC: (2E)-1-{4-methyl-7-[2-(piperidin-1-yl)ethyl]-2,3,7-triazatricyclo[6.4.0.0²,?]dodeca-1(12),3,5,8,10-pentaen-5-yl}-3-(4-nitrophenyl)prop-2-en-1-one

InChI: InChI=1S/C26H27N5O3/c1-19-25(24(32)14-11-20-9-12-21(13-10-20)31(33)34)26-29(18-17-28-15-5-2-6-16-28)22-7-3-4-8-23(22)30(26)27-19/h3-4,7-14H,2,5-6,15-18H2,1H3/b14-11+

Composition: C (68.25%), H (5.95%), N (15.31%), O (10.49%)

Molar Mass: 457.534

Atom Count: 61

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 457.211389749
Formal Charge 0
FSP3 0.31
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 0
InChIKey BMQYULFPSLMHGJ-SDNWHVSQSA-N
Lipinski's Rule of Five 1
Molar Refractivity 142.75
Topological Polar Surface Area 85.68
Polarizability 50.64
Ring Count 5
Rotatable Bond Count 7

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C26H27N5O3 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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