3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride

C39H37ClF5N13O3 — CID 162073739

IUPAC3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride
SMILESCl.N#CCC(=O)CC1CCC(c2nnc3cnc4[nH]ccc4n23)CC1.N#CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.NC1CCC(c2nnc3cnc4[nH]ccc4n23)CC1
InChIInChI=1S/C17H18N6O.C13H16N6.C9H2F5NO2.ClH/c18-7-5-13(24)9-11-1-3-12(4-2-11)17-22-21-15-10-20-16-14(23(15)17)6-8-19-16;14-9-3-1-8(2-4-9)13-18-17-11-7-16-12-10(19(11)13)5-6-15-12;10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15;/h6,8,10-12,19H,1-5,9H2;5-9,15H,1-4,14H2;1H2;1H
InChIKeyVRSNUEZXQBACGY-UHFFFAOYSA-N
MW866.26 g/mol
LogP6.97
Rot. Bonds7

About 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride

3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride (PubChem CID 162073739) has the molecular formula C39H37ClF5N13O3 and a molecular weight of 866.26 g/mol. Its IUPAC name is 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride
PubChem CID162073739
Molecular FormulaC39H37ClF5N13O3
Molecular Weight866.26 g/mol
Exact Mass865.28
IUPAC Name3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride
SMILESCl.N#CCC(=O)CC1CCC(c2nnc3cnc4[nH]ccc4n23)CC1.N#CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.NC1CCC(c2nnc3cnc4[nH]ccc4n23)CC1
InChIInChI=1S/C17H18N6O.C13H16N6.C9H2F5NO2.ClH/c18-7-5-13(24)9-11-1-3-12(4-2-11)17-22-21-15-10-20-16-14(23(15)17)6-8-19-16;14-9-3-1-8(2-4-9)13-18-17-11-7-16-12-10(19(11)13)5-6-15-12;10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15;/h6,8,10-12,19H,1-5,9H2;5-9,15H,1-4,14H2;1H2;1H
InChIKeyVRSNUEZXQBACGY-UHFFFAOYSA-N
XLogP6.97
TPSA234.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.26
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyanoacetamide;12-cyclohexyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 143912029
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
CID 136994711
4-fluoro-N-[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]aniline
CID 137100462
[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl] 4-cyanopiperidine-1-carboxylate
CID 137156919
5-[[3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]pyrazine-2-carbonitrile
CID 137154233
1-aminocyclopropane-1-carbonitrile;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
CID 172716493
(2E)-2-(aminomethylidene)-5-[[(1R,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]amino]hex-5-en-3-ynenitrile
CID 136991187
1-aminocyclopropane-1-carbonitrile;(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylic acid
CID 172716494
acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136994758
4-cyano-N-[(1S,3R)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]benzenesulfinamide;molecular hydrogen
CID 143912099
4-[4-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-3-oxobutanenitrile
CID 158722129
12-[(1R,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-propan-2-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159499392

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride?
The IUPAC name of 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride (CID 162073739) is 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride.
What is the SMILES notation for 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride?
The canonical SMILES for 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride is Cl.N#CCC(=O)CC1CCC(c2nnc3cnc4[nH]ccc4n23)CC1.N#CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.NC1CCC(c2nnc3cnc4[nH]ccc4n23)CC1.
What is the InChIKey of 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride?
The InChIKey is VRSNUEZXQBACGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.C13H16N6.C9H2F5NO2.ClH/c18-7-5-13(24)9-11-1-3-12(4-2-11)17-22-21-15-10-20-16-14(23(15)17)6-8-19-16;14-9-3-1-8(2-4-9)13-18-17-11-7-16-12-10(19(11)13)5-6-15-12;10-4-5(11)7(13)9(8(14)6(4)12)17-3(16)1-2-15;/h6,8,10-12,19H,1-5,9H2;5-9,15H,1-4,14H2;1H2;1H.
What are the key properties of 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride?
3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride has a molecular weight of 866.26 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexyl]butanenitrile;(2,3,4,5,6-pentafluorophenyl) 2-cyanoacetate;4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 162073739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).