(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride

C17H30Cl2N4O3 — CID 154898288

IUPAC(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
SMILESCOc1ccnc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)n1.Cl.Cl
InChIInChI=1S/C17H28N4O3.2ClH/c1-20(2)10-11-24-14-12-13(22)17(14)5-8-21(9-6-17)16-18-7-4-15(19-16)23-3;;/h4,7,13-14,22H,5-6,8-12H2,1-3H3;2*1H/t13-,14+;;/m1../s1
InChIKeyIUTNAOMXMYPSSG-BQFBZIMZSA-N
MW409.36 g/mol
LogP1.63
Rot. Bonds6

About (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride

(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride (PubChem CID 154898288) has the molecular formula C17H30Cl2N4O3 and a molecular weight of 409.36 g/mol. Its IUPAC name is (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
PubChem CID154898288
Molecular FormulaC17H30Cl2N4O3
Molecular Weight409.36 g/mol
Exact Mass408.17
IUPAC Name(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
SMILESCOc1ccnc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)n1.Cl.Cl
InChIInChI=1S/C17H28N4O3.2ClH/c1-20(2)10-11-24-14-12-13(22)17(14)5-8-21(9-6-17)16-18-7-4-15(19-16)23-3;;/h4,7,13-14,22H,5-6,8-12H2,1-3H3;2*1H/t13-,14+;;/m1../s1
InChIKeyIUTNAOMXMYPSSG-BQFBZIMZSA-N
XLogP1.63
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The IUPAC name of (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride (CID 154898288) is (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride.
What is the SMILES notation for (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The canonical SMILES for (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride is COc1ccnc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)n1.Cl.Cl.
What is the InChIKey of (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
The InChIKey is IUTNAOMXMYPSSG-BQFBZIMZSA-N. The full InChI is InChI=1S/C17H28N4O3.2ClH/c1-20(2)10-11-24-14-12-13(22)17(14)5-8-21(9-6-17)16-18-7-4-15(19-16)23-3;;/h4,7,13-14,22H,5-6,8-12H2,1-3H3;2*1H/t13-,14+;;/m1../s1.
What are the key properties of (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride?
(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride has a molecular weight of 409.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol;dihydrochloride is sourced from PubChem (CID 154898288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).