(4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane

C14H23N3O4S — CID 97452424

IUPAC(4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
SMILESCOC[C@@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2
InChIInChI=1S/C14H23N3O4S/c1-16-8-13(15-11-16)22(18,19)17-6-7-21-14(10-17)5-3-4-12(14)9-20-2/h8,11-12H,3-7,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyNUNIROYLAXUKFT-JSGCOSHPSA-N
MW329.42 g/mol
LogP0.63
Rot. Bonds4

About (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane

(4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97452424) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
PubChem CID97452424
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name(4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
SMILESCOC[C@@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2
InChIInChI=1S/C14H23N3O4S/c1-16-8-13(15-11-16)22(18,19)17-6-7-21-14(10-17)5-3-4-12(14)9-20-2/h8,11-12H,3-7,9-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyNUNIROYLAXUKFT-JSGCOSHPSA-N
XLogP0.63
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5R)-9-(1-methylimidazol-4-yl)sulfonyl-4-(propan-2-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97451872
(4S,5R)-4-(ethoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
CID 97452436
3-(Methoxymethyl)-2-(1-methylimidazol-4-yl)sulfonyl-2-azabicyclo[2.2.2]octan-4-ol
CID 118738571
4-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91907685
4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl (1-methyl-1H-imidazol-4-yl) sulfone
CID 91917997
4-(2-Methoxyethoxy)-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 91918124
9-(1-Methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 110203882
8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decane
CID 56889940
9-(1,2-Dimethylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane
CID 71847495
(5aR,9aR)-4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
CID 125255984
3-Methoxy-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 131644816
N,N-dimethyl-8-(1-methylimidazol-4-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131653096

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane (CID 97452424) is (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane is COC[C@@H]1CCC[C@]12CN(S(=O)(=O)c1cn(C)cn1)CCO2.
What is the InChIKey of (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is NUNIROYLAXUKFT-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-16-8-13(15-11-16)22(18,19)17-6-7-21-14(10-17)5-3-4-12(14)9-20-2/h8,11-12H,3-7,9-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane?
(4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 329.42 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(methoxymethyl)-9-(1-methylimidazol-4-yl)sulfonyl-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97452424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).