3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene

C16H21N3 — CID 84635796

IUPAC3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
SMILESCc1c(CN2CCNCC2)c2cccc3c2n1CC3
InChIInChI=1S/C16H21N3/c1-12-15(11-18-9-6-17-7-10-18)14-4-2-3-13-5-8-19(12)16(13)14/h2-4,17H,5-11H2,1H3
InChIKeyJYRXLKAZRONZKJ-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.91
Rot. Bonds2

About 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene

3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene (PubChem CID 84635796) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene.

Molecular Properties

Compound Name3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
PubChem CID84635796
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
SMILESCc1c(CN2CCNCC2)c2cccc3c2n1CC3
InChIInChI=1S/C16H21N3/c1-12-15(11-18-9-6-17-7-10-18)14-4-2-3-13-5-8-19(12)16(13)14/h2-4,17H,5-11H2,1H3
InChIKeyJYRXLKAZRONZKJ-UHFFFAOYSA-N
XLogP1.91
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)propan-1-amine
CID 3737960
2,3-dimethyl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
CID 598481
2-methyl-3-(pyrrolidin-2-ylmethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 84635427
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)acetonitrile
CID 116983839
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
N-[(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methyl]cyclopropanamine
CID 116983814
2-bromo-3-piperidin-4-yl-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene
CID 84644817
8-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 82510182
N-methyl-1-[3-(trifluoromethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl]methanamine
CID 84635166
[3-(trifluoromethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl]methanamine
CID 84629640
1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
CID 84812650
3-(1,4-diazepan-1-ylmethyl)-5-fluoro-1,2-dimethylindole
CID 98033914

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The IUPAC name of 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene (CID 84635796) is 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene.
What is the SMILES notation for 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The canonical SMILES for 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene is Cc1c(CN2CCNCC2)c2cccc3c2n1CC3.
What is the InChIKey of 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
The InChIKey is JYRXLKAZRONZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12-15(11-18-9-6-17-7-10-18)14-4-2-3-13-5-8-19(12)16(13)14/h2-4,17H,5-11H2,1H3.
What are the key properties of 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene?
3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene has a molecular weight of 255.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(piperazin-1-ylmethyl)-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraene is sourced from PubChem (CID 84635796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).