quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate

C23H17N5O2 — CID 18834941

IUPACquinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1cccc3cccnc13)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C23H17N5O2/c1-22(2)14-8-9-23(22,20-19(14)27-15(11-24)16(12-25)28-20)21(29)30-17-7-3-5-13-6-4-10-26-18(13)17/h3-7,10,14H,8-9H2,1-2H3
InChIKeyXUGZOAKILBWZNN-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.53
Rot. Bonds2

About quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate

quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (PubChem CID 18834941) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
PubChem CID18834941
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Namequinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1cccc3cccnc13)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C23H17N5O2/c1-22(2)14-8-9-23(22,20-19(14)27-15(11-24)16(12-25)28-20)21(29)30-17-7-3-5-13-6-4-10-26-18(13)17/h3-7,10,14H,8-9H2,1-2H3
InChIKeyXUGZOAKILBWZNN-UHFFFAOYSA-N
XLogP3.53
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate with MolForge

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Related Compounds

N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834894
11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile
CID 18834823
4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834840
4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834932
4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834797
quinolin-8-yl 15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxylate
CID 5261343
[4-(4-cyanophenyl)phenyl] 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 18834749
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
2-[methyl(quinolin-8-yloxycarbonyl)amino]acetic acid
CID 116819580
cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate
CID 7065271
(3,5-dimethylphenyl) 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
CID 18834661
1-amino-2-(2-quinolin-8-yloxyethyl)cyclopentane-1-carbonitrile
CID 79576657

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The IUPAC name of quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate (CID 18834941) is quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate.
What is the SMILES notation for quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The canonical SMILES for quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is CC1(C)C2CCC1(C(=O)Oc1cccc3cccnc13)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
The InChIKey is XUGZOAKILBWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-22(2)14-8-9-23(22,20-19(14)27-15(11-24)16(12-25)28-20)21(29)30-17-7-3-5-13-6-4-10-26-18(13)17/h3-7,10,14H,8-9H2,1-2H3.
What are the key properties of quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate?
quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 18834941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).