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

C17H28N4O3 — CID 72857571

IUPAC(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1ccnc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)n1
InChIInChI=1S/C17H28N4O3/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/t13-,14+/m1/s1
InChIKeyHKOMRSSOLGTVAM-KGLIPLIRSA-N
MW336.44 g/mol
LogP0.78
Rot. Bonds6

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

(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol (PubChem CID 72857571) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol
PubChem CID72857571
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol
SMILESCOc1ccnc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)n1
InChIInChI=1S/C17H28N4O3/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/t13-,14+/m1/s1
InChIKeyHKOMRSSOLGTVAM-KGLIPLIRSA-N
XLogP0.78
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.78
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?
The IUPAC name of (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol (CID 72857571) is (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol is COc1ccnc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCCN(C)C)n1.
What is the InChIKey of (1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is HKOMRSSOLGTVAM-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N4O3/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/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?
(1R,3S)-3-[2-(dimethylamino)ethoxy]-7-(4-methoxypyrimidin-2-yl)-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 336.44 g/mol, XLogP of 0.78, 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 is sourced from PubChem (CID 72857571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).