3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile

C20H19N7 — CID 136980226

IUPAC3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1
InChIInChI=1S/C20H19N7/c21-11-14-2-1-3-15(10-14)12-26-8-5-16(6-9-26)18-19-17-4-7-22-20(17)23-13-27(19)25-24-18/h1-4,7,10,13,16,22H,5-6,8-9,12H2
InChIKeyVDJRBBPYNWAREB-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.86
Rot. Bonds3

About 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile

3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 136980226) has the molecular formula C20H19N7 and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID136980226
Molecular FormulaC20H19N7
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC Name3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1
InChIInChI=1S/C20H19N7/c21-11-14-2-1-3-15(10-14)12-26-8-5-16(6-9-26)18-19-17-4-7-22-20(17)23-13-27(19)25-24-18/h1-4,7,10,13,16,22H,5-6,8-9,12H2
InChIKeyVDJRBBPYNWAREB-UHFFFAOYSA-N
XLogP2.86
TPSA85.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980229
3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980235
3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile
CID 136980482
3-[1-[(5-methyl-4-methylsulfonylcyclohexa-1,3-dien-1-yl)methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 137047181
2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 141355609
(1S)-2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-1-phenylethanol
CID 136980322
(3S)-1-[1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethenyl]pyrrolidine-3-carbonitrile
CID 137158040
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
N-ethyl-N-methyl-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]azetidin-3-amine
CID 136980374
N-(cyanomethyl)-3,3,3-trifluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]propanamide
CID 136980372

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile (CID 136980226) is 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1.
What is the InChIKey of 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is VDJRBBPYNWAREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7/c21-11-14-2-1-3-15(10-14)12-26-8-5-16(6-9-26)18-19-17-4-7-22-20(17)23-13-27(19)25-24-18/h1-4,7,10,13,16,22H,5-6,8-9,12H2.
What are the key properties of 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 357.42 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 136980226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).