methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate

C16H26N6O2 — CID 109442391

IUPACmethyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
SMILESC/N=C(\NCc1cn(CC(=O)OC)nn1)N1CC2CCCCC2C1
InChIInChI=1S/C16H26N6O2/c1-17-16(21-8-12-5-3-4-6-13(12)9-21)18-7-14-10-22(20-19-14)11-15(23)24-2/h10,12-13H,3-9,11H2,1-2H3,(H,17,18)
InChIKeyQVMCKCOTWVZMJM-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.65
Rot. Bonds4

About methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 109442391) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
PubChem CID109442391
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Namemethyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
SMILESC/N=C(\NCc1cn(CC(=O)OC)nn1)N1CC2CCCCC2C1
InChIInChI=1S/C16H26N6O2/c1-17-16(21-8-12-5-3-4-6-13(12)9-21)18-7-14-10-22(20-19-14)11-15(23)24-2/h10,12-13H,3-9,11H2,1-2H3,(H,17,18)
InChIKeyQVMCKCOTWVZMJM-UHFFFAOYSA-N
XLogP0.65
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate
CID 119999867
methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
CID 119994918
N-[(6-methoxy-2-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441741
N'-methyl-N-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442138
4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109442531
N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443627
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441593
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441544
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441673
methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate (CID 109442391) is methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate is C/N=C(\NCc1cn(CC(=O)OC)nn1)N1CC2CCCCC2C1.
What is the InChIKey of methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is QVMCKCOTWVZMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-17-16(21-8-12-5-3-4-6-13(12)9-21)18-7-14-10-22(20-19-14)11-15(23)24-2/h10,12-13H,3-9,11H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 334.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 109442391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).