2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H31N3O2S — CID 70714987

IUPAC2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCSc1ncccc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1
InChIInChI=1S/C21H31N3O2S/c1-16(2)8-13-23-14-21(10-7-18(23)25)9-5-12-24(15-21)20(26)17-6-4-11-22-19(17)27-3/h4,6,11,16H,5,7-10,12-15H2,1-3H3
InChIKeyPBXQEHHANGHDDQ-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.69
Rot. Bonds5

About 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70714987) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70714987
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCSc1ncccc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1
InChIInChI=1S/C21H31N3O2S/c1-16(2)8-13-23-14-21(10-7-18(23)25)9-5-12-24(15-21)20(26)17-6-4-11-22-19(17)27-3/h4,6,11,16H,5,7-10,12-15H2,1-3H3
InChIKeyPBXQEHHANGHDDQ-UHFFFAOYSA-N
XLogP3.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70775506
8-(4,6-dimethylpyridine-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712179
2-(2-methoxyethyl)-8-(2-methylsulfanylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72914540
8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70720356
1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72933840
8-(3-fluoro-2-pyridinyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70746280
(6R)-8-(2-ethoxypyridine-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97131052
(6R)-8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97129346
8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72882889
methyl 2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 72863193
8-(2-ethoxypyridine-3-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70757089
2-(3-methylbutyl)-8-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712494

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70714987) is 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is CSc1ncccc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1.
What is the InChIKey of 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is PBXQEHHANGHDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-16(2)8-13-23-14-21(10-7-18(23)25)9-5-12-24(15-21)20(26)17-6-4-11-22-19(17)27-3/h4,6,11,16H,5,7-10,12-15H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 389.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70714987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).