1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone

C21H30N2O3S — CID 138998010

IUPAC1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCS(=O)(=O)CC1(CC(=O)N2CCC3(CCN(Cc4ccccc4)C3)C2)CC1
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)17-20(7-8-20)13-19(24)23-12-10-21(16-23)9-11-22(15-21)14-18-5-3-2-4-6-18/h2-6H,7-17H2,1H3
InChIKeyHWKPJSWKCXMSSX-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.33
Rot. Bonds6

About 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone

1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (PubChem CID 138998010) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
PubChem CID138998010
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone
SMILESCS(=O)(=O)CC1(CC(=O)N2CCC3(CCN(Cc4ccccc4)C3)C2)CC1
InChIInChI=1S/C21H30N2O3S/c1-27(25,26)17-20(7-8-20)13-19(24)23-12-10-21(16-23)9-11-22(15-21)14-18-5-3-2-4-6-18/h2-6H,7-17H2,1H3
InChIKeyHWKPJSWKCXMSSX-UHFFFAOYSA-N
XLogP2.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone with MolForge

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Related Compounds

tert-butyl N-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]carbamate
CID 130269222
1-[(5S)-2-benzyl-2,7-diazaspiro[4.5]decan-7-yl]-2-methoxyethanone
CID 3233949
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-spiro[2.3]hexan-5-ylmethanone
CID 138035435
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one
CID 120873764
3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one;hydrochloride
CID 120873763
2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
2-[2-(9-benzyl-2,9-diazaspiro[4.5]decan-2-yl)-2-oxoethoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 166240208
2-benzyl-2,8-diazaspiro[4.5]decane-8-sulfonamide
CID 136518555
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
3-(7-benzyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
CID 166199217
2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 138998935

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone (CID 138998010) is 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is CS(=O)(=O)CC1(CC(=O)N2CCC3(CCN(Cc4ccccc4)C3)C2)CC1.
What is the InChIKey of 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
The InChIKey is HWKPJSWKCXMSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-27(25,26)17-20(7-8-20)13-19(24)23-12-10-21(16-23)9-11-22(15-21)14-18-5-3-2-4-6-18/h2-6H,7-17H2,1H3.
What are the key properties of 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone?
1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone has a molecular weight of 390.55 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-[1-(methylsulfonylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 138998010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).