2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

C19H28N2O3S — CID 72845836

IUPAC2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1cc(SC)c(OC)cc1CN1CCC2(CCCN(C)C2=O)C1
InChIInChI=1S/C19H28N2O3S/c1-20-8-5-6-19(18(20)22)7-9-21(13-19)12-14-10-16(24-3)17(25-4)11-15(14)23-2/h10-11H,5-9,12-13H2,1-4H3
InChIKeyPSUHITFAMDYKGQ-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.87
Rot. Bonds5

About 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72845836) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72845836
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCOc1cc(SC)c(OC)cc1CN1CCC2(CCCN(C)C2=O)C1
InChIInChI=1S/C19H28N2O3S/c1-20-8-5-6-19(18(20)22)7-9-21(13-19)12-14-10-16(24-3)17(25-4)11-15(14)23-2/h10-11H,5-9,12-13H2,1-4H3
InChIKeyPSUHITFAMDYKGQ-UHFFFAOYSA-N
XLogP2.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 99962045
2-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45220941
(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95711954
(5S)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97126477
(5S)-7-methyl-2-(naphthalen-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26333138
(5R)-2-[(2,5-difluorophenyl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42377378
methyl 2-hydroxy-5-[[(5R)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl]benzoate
CID 95197199
7-methyl-2-(quinolin-5-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45192042
(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97143902
7-methyl-2-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72895669
(5R)-2-[(2,3-dimethylimidazol-4-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42520655
(5R)-2-[(1,5-dimethylpyrazol-4-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25457066

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (CID 72845836) is 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is COc1cc(SC)c(OC)cc1CN1CCC2(CCCN(C)C2=O)C1.
What is the InChIKey of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is PSUHITFAMDYKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-20-8-5-6-19(18(20)22)7-9-21(13-19)12-14-10-16(24-3)17(25-4)11-15(14)23-2/h10-11H,5-9,12-13H2,1-4H3.
What are the key properties of 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 364.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72845836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).