(2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane

C17H27N3O3S — CID 97474957

IUPAC(2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane
SMILESCOC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)N1S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S/c1-23-14-16-3-6-17(20(16)24(2,21)22)7-11-19(12-8-17)13-15-4-9-18-10-5-15/h4-5,9-10,16H,3,6-8,11-14H2,1-2H3/t16-/m0/s1
InChIKeyJUHQFCNTFXCOOM-INIZCTEOSA-N
MW353.49 g/mol
LogP1.49
Rot. Bonds5

About (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane

(2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane (PubChem CID 97474957) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane
PubChem CID97474957
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name(2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane
SMILESCOC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)N1S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S/c1-23-14-16-3-6-17(20(16)24(2,21)22)7-11-19(12-8-17)13-15-4-9-18-10-5-15/h4-5,9-10,16H,3,6-8,11-14H2,1-2H3/t16-/m0/s1
InChIKeyJUHQFCNTFXCOOM-INIZCTEOSA-N
XLogP1.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-2-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 131652945
(2R)-2-(methoxymethyl)-1-methylsulfonyl-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane
CID 97476438
1-methylsulfonyl-7-(pyridin-4-ylmethyl)-1,7-diazaspiro[3.5]nonane
CID 97412786
(2R)-2-(cyclopropylmethoxymethyl)-1-methyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 97474938
4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131644985
2-(cyclopropylmethyl)-4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131661990
(3R)-8-benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane
CID 97487642
2-(methoxymethyl)-1-methyl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decane
CID 131648763
8-cyclobutyl-3-(methoxymethyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 131662117
1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131682387
2-cyclopropylsulfonyl-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane
CID 97369827
4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155831843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane?
The IUPAC name of (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane (CID 97474957) is (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane is COC[C@@H]1CCC2(CCN(Cc3ccncc3)CC2)N1S(C)(=O)=O.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane?
The InChIKey is JUHQFCNTFXCOOM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-23-14-16-3-6-17(20(16)24(2,21)22)7-11-19(12-8-17)13-15-4-9-18-10-5-15/h4-5,9-10,16H,3,6-8,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane?
(2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane has a molecular weight of 353.49 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-methylsulfonyl-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane is sourced from PubChem (CID 97474957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).