3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile

C16H18N6 — CID 67343448

IUPAC3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C16H18N6/c17-5-2-8-21-7-1-3-12(10-21)22-11-20-14-9-19-16-13(15(14)22)4-6-18-16/h4,6,9,11-12H,1-3,7-8,10H2,(H,18,19)
InChIKeyCRVHGMDUVDREHW-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.46
Rot. Bonds3

About 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile

3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile (PubChem CID 67343448) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
PubChem CID67343448
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C16H18N6/c17-5-2-8-21-7-1-3-12(10-21)22-11-20-14-9-19-16-13(15(14)22)4-6-18-16/h4,6,9,11-12H,1-3,7-8,10H2,(H,18,19)
InChIKeyCRVHGMDUVDREHW-UHFFFAOYSA-N
XLogP2.46
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile with MolForge

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Related Compounds

N,N-dimethyl-2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]acetamide
CID 67352630
3-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395408
3-[1-(oxetan-3-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395098
2,2-dimethyl-3-oxo-3-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394521
1-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 58394644
3-(1-benzylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394456
3-[1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394616
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
CID 91665635
4-[3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pyrrolidin-1-yl]butanenitrile
CID 174355321
2-[3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]oxetan-3-yl]acetonitrile
CID 58395244
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile (CID 67343448) is 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile is N#CCCN1CCCC(n2cnc3cnc4[nH]ccc4c32)C1.
What is the InChIKey of 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
The InChIKey is CRVHGMDUVDREHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c17-5-2-8-21-7-1-3-12(10-21)22-11-20-14-9-19-16-13(15(14)22)4-6-18-16/h4,6,9,11-12H,1-3,7-8,10H2,(H,18,19).
What are the key properties of 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile?
3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile has a molecular weight of 294.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 67343448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).