1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone

C12H17N5O — CID 56878819

IUPAC1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C12H17N5O/c18-12(6-17-7-13-14-15-17)16-4-10-8-1-2-9(3-8)11(10)5-16/h7-11H,1-6H2/t8-,9+,10-,11+
InChIKeyCVNUZJPWKHWPTM-DTIDVZRVSA-N
MW247.30 g/mol
LogP0.18
Rot. Bonds2

About 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone

1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 56878819) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID56878819
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1
InChIInChI=1S/C12H17N5O/c18-12(6-17-7-13-14-15-17)16-4-10-8-1-2-9(3-8)11(10)5-16/h7-11H,1-6H2/t8-,9+,10-,11+
InChIKeyCVNUZJPWKHWPTM-DTIDVZRVSA-N
XLogP0.18
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone (CID 56878819) is 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1.
What is the InChIKey of 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is CVNUZJPWKHWPTM-DTIDVZRVSA-N. The full InChI is InChI=1S/C12H17N5O/c18-12(6-17-7-13-14-15-17)16-4-10-8-1-2-9(3-8)11(10)5-16/h7-11H,1-6H2/t8-,9+,10-,11+.
What are the key properties of 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 247.30 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 56878819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).