4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C17H28N4O3 — CID 74577312

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN(C)CCN(C)C1C2OCC(O2)C(NCc2ccccn2)C1O
InChIInChI=1S/C17H28N4O3/c1-20(2)8-9-21(3)15-16(22)14(13-11-23-17(15)24-13)19-10-12-6-4-5-7-18-12/h4-7,13-17,19,22H,8-11H2,1-3H3
InChIKeyBUTAAJWVGSLBIT-UHFFFAOYSA-N
MW336.44 g/mol
LogP-0.48
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74577312) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74577312
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN(C)CCN(C)C1C2OCC(O2)C(NCc2ccccn2)C1O
InChIInChI=1S/C17H28N4O3/c1-20(2)8-9-21(3)15-16(22)14(13-11-23-17(15)24-13)19-10-12-6-4-5-7-18-12/h4-7,13-17,19,22H,8-11H2,1-3H3
InChIKeyBUTAAJWVGSLBIT-UHFFFAOYSA-N
XLogP-0.48
TPSA70.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74577312) is 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is CN(C)CCN(C)C1C2OCC(O2)C(NCc2ccccn2)C1O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is BUTAAJWVGSLBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-20(2)8-9-21(3)15-16(22)14(13-11-23-17(15)24-13)19-10-12-6-4-5-7-18-12/h4-7,13-17,19,22H,8-11H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 336.44 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74577312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).