[(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

C20H28N3O2+ — CID 23308434

IUPAC[(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
SMILESC[C@]12CC[C@@H]3C[C@]1(C(=O)N1CCN(c4cccc[nH+]4)CC1)OC[C@@]32C
InChIInChI=1S/C20H27N3O2/c1-18-14-25-20(13-15(18)6-7-19(18,20)2)17(24)23-11-9-22(10-12-23)16-5-3-4-8-21-16/h3-5,8,15H,6-7,9-14H2,1-2H3/p+1/t15-,18+,19-,20-/m1/s1
InChIKeyTUCNDMSBQIUJQC-XWPNQZOQSA-O
MW342.46 g/mol
LogP1.74
Rot. Bonds2

About [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone

[(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone (PubChem CID 23308434) has the molecular formula C20H28N3O2+ and a molecular weight of 342.46 g/mol. Its IUPAC name is [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
PubChem CID23308434
Molecular FormulaC20H28N3O2+
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name[(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone
SMILESC[C@]12CC[C@@H]3C[C@]1(C(=O)N1CCN(c4cccc[nH+]4)CC1)OC[C@@]32C
InChIInChI=1S/C20H27N3O2/c1-18-14-25-20(13-15(18)6-7-19(18,20)2)17(24)23-11-9-22(10-12-23)16-5-3-4-8-21-16/h3-5,8,15H,6-7,9-14H2,1-2H3/p+1/t15-,18+,19-,20-/m1/s1
InChIKeyTUCNDMSBQIUJQC-XWPNQZOQSA-O
XLogP1.74
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone (CID 23308434) is [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone is C[C@]12CC[C@@H]3C[C@]1(C(=O)N1CCN(c4cccc[nH+]4)CC1)OC[C@@]32C.
What is the InChIKey of [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
The InChIKey is TUCNDMSBQIUJQC-XWPNQZOQSA-O. The full InChI is InChI=1S/C20H27N3O2/c1-18-14-25-20(13-15(18)6-7-19(18,20)2)17(24)23-11-9-22(10-12-23)16-5-3-4-8-21-16/h3-5,8,15H,6-7,9-14H2,1-2H3/p+1/t15-,18+,19-,20-/m1/s1.
What are the key properties of [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone?
[(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone has a molecular weight of 342.46 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S,7R)-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 23308434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).