1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone

C17H30N6O2 — CID 25304171

IUPAC1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2nnnn2CC(=O)N2CCCCCCC2)C[C@H](C)O1
InChIInChI=1S/C17H30N6O2/c1-14-10-21(11-15(2)25-14)12-16-18-19-20-23(16)13-17(24)22-8-6-4-3-5-7-9-22/h14-15H,3-13H2,1-2H3/t14-,15+
InChIKeySJQBTLUJXYPIGK-GASCZTMLSA-N
MW350.47 g/mol
LogP1.08
Rot. Bonds4

About 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone

1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone (PubChem CID 25304171) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone
PubChem CID25304171
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2nnnn2CC(=O)N2CCCCCCC2)C[C@H](C)O1
InChIInChI=1S/C17H30N6O2/c1-14-10-21(11-15(2)25-14)12-16-18-19-20-23(16)13-17(24)22-8-6-4-3-5-7-9-22/h14-15H,3-13H2,1-2H3/t14-,15+
InChIKeySJQBTLUJXYPIGK-GASCZTMLSA-N
XLogP1.08
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone (CID 25304171) is 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone is C[C@@H]1CN(Cc2nnnn2CC(=O)N2CCCCCCC2)C[C@H](C)O1.
What is the InChIKey of 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone?
The InChIKey is SJQBTLUJXYPIGK-GASCZTMLSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-14-10-21(11-15(2)25-14)12-16-18-19-20-23(16)13-17(24)22-8-6-4-3-5-7-9-22/h14-15H,3-13H2,1-2H3/t14-,15+.
What are the key properties of 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone?
1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone has a molecular weight of 350.47 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]tetrazol-1-yl]ethanone is sourced from PubChem (CID 25304171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).