4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one

C25H31N3O4S — CID 144785639

IUPAC4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIInChI=1S/C25H31N3O4S/c1-18-19(3-5-21-22(18)16-32-24(21)29)7-11-27-12-8-25(9-13-27)10-14-28(17-25)23-6-4-20(15-26-23)33(2,30)31/h3-6,15H,7-14,16-17H2,1-2H3
InChIKeyHFTAWMFYRWMYPX-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.00
Rot. Bonds5

About 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one

4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 144785639) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
PubChem CID144785639
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
SMILESCc1c(CCN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIInChI=1S/C25H31N3O4S/c1-18-19(3-5-21-22(18)16-32-24(21)29)7-11-27-12-8-25(9-13-27)10-14-28(17-25)23-6-4-20(15-26-23)33(2,30)31/h3-6,15H,7-14,16-17H2,1-2H3
InChIKeyHFTAWMFYRWMYPX-UHFFFAOYSA-N
XLogP3.00
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3H-2-benzofuran-1-one
CID 130388379
6-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile;prop-2-en-1-amine
CID 144785645
5-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549297
4-methyl-5-[2-[2-[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
CID 145064531
5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 145069647
4-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 134549266
4-methoxy-6-[7-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile
CID 130388380
4-fluoro-3-[8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
CID 134549279
4-methyl-5-[2-[4-(6-methylsulfonyl-3-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]-3H-2-benzofuran-1-one
CID 134549261
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(1-methyl-6-oxopyridazin-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 145069650
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 145069621
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 144557635

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one (CID 144785639) is 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one is Cc1c(CCN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
The InChIKey is HFTAWMFYRWMYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18-19(3-5-21-22(18)16-32-24(21)29)7-11-27-12-8-25(9-13-27)10-14-28(17-25)23-6-4-20(15-26-23)33(2,30)31/h3-6,15H,7-14,16-17H2,1-2H3.
What are the key properties of 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 469.61 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 144785639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).