[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride

C18H28ClN3O3 — CID 171687545

IUPAC[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride
SMILESCN[C@H]1CC2(CCN(C(=O)c3cccnc3C)CC2)OC[C@]1(C)O.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-13-14(5-4-8-20-13)16(22)21-9-6-18(7-10-21)11-15(19-3)17(2,23)12-24-18;/h4-5,8,15,19,23H,6-7,9-12H2,1-3H3;1H/t15-,17-;/m0./s1
InChIKeyLZVZHHBMISUTNW-NBLXOJGSSA-N
MW369.89 g/mol
LogP1.55
Rot. Bonds2

About [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride

[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride (PubChem CID 171687545) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride
PubChem CID171687545
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Name[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride
SMILESCN[C@H]1CC2(CCN(C(=O)c3cccnc3C)CC2)OC[C@]1(C)O.Cl
InChIInChI=1S/C18H27N3O3.ClH/c1-13-14(5-4-8-20-13)16(22)21-9-6-18(7-10-21)11-15(19-3)17(2,23)12-24-18;/h4-5,8,15,19,23H,6-7,9-12H2,1-3H3;1H/t15-,17-;/m0./s1
InChIKeyLZVZHHBMISUTNW-NBLXOJGSSA-N
XLogP1.55
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
CID 110124950
(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110124960
N-[(3R,4S)-3-hydroxy-3-methyl-9-(pyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110124997
N'-hydroxy-4-methyl-1-(2-methylpyridine-3-carbonyl)piperidine-4-carboximidamide
CID 107162575
1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
CID 110124931
[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-3-ylmethanone
CID 110124969
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120813989
(2-methylfuran-3-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131663568
N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110125008
(3-methylpiperazin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119578639
3-[3-methoxy-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-N-methylpropanamide
CID 132948438
[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2-methyl-3-pyridinyl)methanone
CID 134704949

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride?
The IUPAC name of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride (CID 171687545) is [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride is CN[C@H]1CC2(CCN(C(=O)c3cccnc3C)CC2)OC[C@]1(C)O.Cl.
What is the InChIKey of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride?
The InChIKey is LZVZHHBMISUTNW-NBLXOJGSSA-N. The full InChI is InChI=1S/C18H27N3O3.ClH/c1-13-14(5-4-8-20-13)16(22)21-9-6-18(7-10-21)11-15(19-3)17(2,23)12-24-18;/h4-5,8,15,19,23H,6-7,9-12H2,1-3H3;1H/t15-,17-;/m0./s1.
What are the key properties of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride?
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride has a molecular weight of 369.89 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride is sourced from PubChem (CID 171687545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).