N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

C16H28N4O4S — CID 155987500

IUPACN-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCn1cncc1CN1CCC2(CC1)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO2
InChIInChI=1S/C16H28N4O4S/c1-15(21)11-24-16(8-14(15)18-25(3,22)23)4-6-20(7-5-16)10-13-9-17-12-19(13)2/h9,12,14,18,21H,4-8,10-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyKQMDTDGGYQFNTF-GJZGRUSLSA-N
MW372.49 g/mol
LogP-0.16
Rot. Bonds4

About N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide

N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (PubChem CID 155987500) has the molecular formula C16H28N4O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
PubChem CID155987500
Molecular FormulaC16H28N4O4S
Molecular Weight372.49 g/mol
Exact Mass372.18
IUPAC NameN-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
SMILESCn1cncc1CN1CCC2(CC1)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO2
InChIInChI=1S/C16H28N4O4S/c1-15(21)11-24-16(8-14(15)18-25(3,22)23)4-6-20(7-5-16)10-13-9-17-12-19(13)2/h9,12,14,18,21H,4-8,10-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyKQMDTDGGYQFNTF-GJZGRUSLSA-N
XLogP-0.16
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4S)-4-hydroxy-4-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 169418022
N-[(3R,4S)-9-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 110164303
3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane
CID 155996912
3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 155990506
7-[(3-methylimidazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652084
N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 110158917
N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110144759
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanol
CID 66141579
1,1-dimethyl-3-[6-[(3-methylimidazol-4-yl)methyl]-6-azaspiro[3.4]octan-2-yl]urea
CID 98895938
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-5-yl]methanol
CID 74233299
(3S)-8-[(3-methylimidazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124960859

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide (CID 155987500) is N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is Cn1cncc1CN1CCC2(CC1)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO2.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
The InChIKey is KQMDTDGGYQFNTF-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H28N4O4S/c1-15(21)11-24-16(8-14(15)18-25(3,22)23)4-6-20(7-5-16)10-13-9-17-12-19(13)2/h9,12,14,18,21H,4-8,10-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide?
N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide has a molecular weight of 372.49 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-3-methyl-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide is sourced from PubChem (CID 155987500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).