General Information of the Compound
Compound ID
CP0013024
Compound Name
(E)-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile
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Structure
Formula
C21H19N5O
Molecular Weight
357.417
Canonical SMILES
N#C\C=C\c1ccc(o1)-c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
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InChI
InChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+
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InChIKey
UUVPPNMLZDVPOR-QPJJXVBHSA-N
Physicochemical Property
logP
5.21458
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
83.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 134611727
ChEMBL ID
CHEMBL4128266