3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane

C16H28N4O2S — CID 155990506

IUPAC3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
SMILESCn1cncc1CN1CCC2(CC1)CN(S(C)(=O)=O)C(C)(C)C2
InChIInChI=1S/C16H28N4O2S/c1-15(2)11-16(12-20(15)23(4,21)22)5-7-19(8-6-16)10-14-9-17-13-18(14)3/h9,13H,5-8,10-12H2,1-4H3
InChIKeyDODFWQNEBDDXSD-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.45
Rot. Bonds3

About 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane

3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane (PubChem CID 155990506) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
PubChem CID155990506
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
SMILESCn1cncc1CN1CCC2(CC1)CN(S(C)(=O)=O)C(C)(C)C2
InChIInChI=1S/C16H28N4O2S/c1-15(2)11-16(12-20(15)23(4,21)22)5-7-19(8-6-16)10-14-9-17-13-18(14)3/h9,13H,5-8,10-12H2,1-4H3
InChIKeyDODFWQNEBDDXSD-UHFFFAOYSA-N
XLogP1.45
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-9-[(3-methylimidazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecane
CID 155996912
3,3-dimethyl-8-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 155990513
1,1-dimethyl-3-[6-[(3-methylimidazol-4-yl)methyl]-6-azaspiro[3.4]octan-2-yl]urea
CID 98895938
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
N,N-dimethyl-5-[4-methyl-1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 95848683
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanol
CID 66141579
2-ethylsulfanyl-1-[5-(hydroxymethyl)-9-[(3-methylimidazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 74240353
2-(3,3-dimethyl-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-N-(4-pyridin-3-yloxyphenyl)acetamide
CID 110077792
[9-[(3-methylimidazol-4-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-5-yl]methanol
CID 74251018
3-[(3-methylimidazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399470
[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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane (CID 155990506) is 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane is Cn1cncc1CN1CCC2(CC1)CN(S(C)(=O)=O)C(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
The InChIKey is DODFWQNEBDDXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-15(2)11-16(12-20(15)23(4,21)22)5-7-19(8-6-16)10-14-9-17-13-18(14)3/h9,13H,5-8,10-12H2,1-4H3.
What are the key properties of 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane?
3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane has a molecular weight of 340.49 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-[(3-methylimidazol-4-yl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 155990506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).