3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile

C21H22N6 — CID 171844260

IUPAC3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2c3c(nc4ccnn24)C2(CCNCC2)CC3)c1
InChIInChI=1S/C21H22N6/c22-13-15-2-1-3-16(12-15)14-24-20-17-4-6-21(7-10-23-11-8-21)19(17)26-18-5-9-25-27(18)20/h1-3,5,9,12,23-24H,4,6-8,10-11,14H2
InChIKeyQIGLFKRZDAJITD-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.78
Rot. Bonds3

About 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile

3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile (PubChem CID 171844260) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile
PubChem CID171844260
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2c3c(nc4ccnn24)C2(CCNCC2)CC3)c1
InChIInChI=1S/C21H22N6/c22-13-15-2-1-3-16(12-15)14-24-20-17-4-6-21(7-10-23-11-8-21)19(17)26-18-5-9-25-27(18)20/h1-3,5,9,12,23-24H,4,6-8,10-11,14H2
InChIKeyQIGLFKRZDAJITD-UHFFFAOYSA-N
XLogP2.78
TPSA78.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile with MolForge

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Related Compounds

3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
3-[(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)methyl]benzonitrile
CID 62850026
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 133409283
3-[[[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]amino]methyl]benzonitrile
CID 119110667
3-[[(4-amino-1-methyl-3-propylpyrazol-5-yl)amino]methyl]benzonitrile
CID 66017722
N-[(3-cyanophenyl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63140125
3-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 66325204
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-[[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]benzonitrile
CID 80797396
3-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]benzonitrile
CID 103743400

Frequently Asked Questions

What is the IUPAC name of 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile (CID 171844260) is 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile is N#Cc1cccc(CNc2c3c(nc4ccnn24)C2(CCNCC2)CC3)c1.
What is the InChIKey of 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile?
The InChIKey is QIGLFKRZDAJITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c22-13-15-2-1-3-16(12-15)14-24-20-17-4-6-21(7-10-23-11-8-21)19(17)26-18-5-9-25-27(18)20/h1-3,5,9,12,23-24H,4,6-8,10-11,14H2.
What are the key properties of 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile?
3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,4'-piperidine]-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 171844260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).