(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone

C16H27N2O2+ — CID 4685832

IUPAC(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)C23CC4CCC2(C)C4(C)CO3)CC1
InChIInChI=1S/C16H26N2O2/c1-14-11-20-16(10-12(14)4-5-15(14,16)2)13(19)18-8-6-17(3)7-9-18/h12H,4-11H2,1-3H3/p+1
InChIKeyWGFILQMKBVDBMT-UHFFFAOYSA-O
MW279.40 g/mol
LogP-0.06
Rot. Bonds1

About (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone

(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 4685832) has the molecular formula C16H27N2O2+ and a molecular weight of 279.40 g/mol. Its IUPAC name is (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID4685832
Molecular FormulaC16H27N2O2+
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC[NH+]1CCN(C(=O)C23CC4CCC2(C)C4(C)CO3)CC1
InChIInChI=1S/C16H26N2O2/c1-14-11-20-16(10-12(14)4-5-15(14,16)2)13(19)18-8-6-17(3)7-9-18/h12H,4-11H2,1-3H3/p+1
InChIKeyWGFILQMKBVDBMT-UHFFFAOYSA-O
XLogP-0.06
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone (CID 4685832) is (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone is C[NH+]1CCN(C(=O)C23CC4CCC2(C)C4(C)CO3)CC1.
What is the InChIKey of (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is WGFILQMKBVDBMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N2O2/c1-14-11-20-16(10-12(14)4-5-15(14,16)2)13(19)18-8-6-17(3)7-9-18/h12H,4-11H2,1-3H3/p+1.
What are the key properties of (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
(6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 279.40 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonan-3-yl)-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 4685832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).