formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone

C13H20N6O5S — CID 155937994

IUPACformic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone
SMILESCS(=O)(=O)N1[C@@H]2CC[C@H]1[C@H]1CN(C(=O)Cn3cnnn3)C[C@H]12.O=CO
InChIInChI=1S/C12H18N6O3S.CH2O2/c1-22(20,21)18-10-2-3-11(18)9-5-16(4-8(9)10)12(19)6-17-7-13-14-15-17;2-1-3/h7-11H,2-6H2,1H3;1H,(H,2,3)/t8-,9+,10-,11+;
InChIKeySXKVIUNQDKLYGH-NIQYDHDSSA-N
MW372.41 g/mol
LogP-1.75
Rot. Bonds3

About formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone

formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 155937994) has the molecular formula C13H20N6O5S and a molecular weight of 372.41 g/mol. Its IUPAC name is formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Nameformic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID155937994
Molecular FormulaC13H20N6O5S
Molecular Weight372.41 g/mol
Exact Mass372.12
IUPAC Nameformic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone
SMILESCS(=O)(=O)N1[C@@H]2CC[C@H]1[C@H]1CN(C(=O)Cn3cnnn3)C[C@H]12.O=CO
InChIInChI=1S/C12H18N6O3S.CH2O2/c1-22(20,21)18-10-2-3-11(18)9-5-16(4-8(9)10)12(19)6-17-7-13-14-15-17;2-1-3/h7-11H,2-6H2,1H3;1H,(H,2,3)/t8-,9+,10-,11+;
InChIKeySXKVIUNQDKLYGH-NIQYDHDSSA-N
XLogP-1.75
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone (CID 155937994) is formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone is CS(=O)(=O)N1[C@@H]2CC[C@H]1[C@H]1CN(C(=O)Cn3cnnn3)C[C@H]12.O=CO.
What is the InChIKey of formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is SXKVIUNQDKLYGH-NIQYDHDSSA-N. The full InChI is InChI=1S/C12H18N6O3S.CH2O2/c1-22(20,21)18-10-2-3-11(18)9-5-16(4-8(9)10)12(19)6-17-7-13-14-15-17;2-1-3/h7-11H,2-6H2,1H3;1H,(H,2,3)/t8-,9+,10-,11+;.
What are the key properties of formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone?
formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 372.41 g/mol, XLogP of -1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[(1R,2S,6R,7S)-10-methylsulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 155937994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).