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

C25H31N3O3 — CID 145069647

IUPAC5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1cc(N2CCC3(CCN(CCc4ccc5c(c4C)COC5=O)CC3)C2)ccn1
InChIInChI=1S/C25H31N3O3/c1-18-19(3-4-21-22(18)16-31-24(21)29)6-11-27-12-7-25(8-13-27)9-14-28(17-25)20-5-10-26-23(15-20)30-2/h3-5,10,15H,6-9,11-14,16-17H2,1-2H3
InChIKeyBKBXHFMCYISKJF-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.60
Rot. Bonds5

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

5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 145069647) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID145069647
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1cc(N2CCC3(CCN(CCc4ccc5c(c4C)COC5=O)CC3)C2)ccn1
InChIInChI=1S/C25H31N3O3/c1-18-19(3-4-21-22(18)16-31-24(21)29)6-11-27-12-7-25(8-13-27)9-14-28(17-25)20-5-10-26-23(15-20)30-2/h3-5,10,15H,6-9,11-14,16-17H2,1-2H3
InChIKeyBKBXHFMCYISKJF-UHFFFAOYSA-N
XLogP3.60
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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
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-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-methyl-5-[2-[2-(5-methylsulfonyl-2-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-3H-2-benzofuran-1-one
CID 144785639
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-[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
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
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
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]-2-(5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 144557635
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(4-methyl-5-oxo-2H-furan-3-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 72725268

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 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) is 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is COc1cc(N2CCC3(CCN(CCc4ccc5c(c4C)COC5=O)CC3)C2)ccn1.
What is the InChIKey of 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is BKBXHFMCYISKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-19(3-4-21-22(18)16-31-24(21)29)6-11-27-12-7-25(8-13-27)9-14-28(17-25)20-5-10-26-23(15-20)30-2/h3-5,10,15H,6-9,11-14,16-17H2,1-2H3.
What are the key properties of 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 421.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(2-methoxy-4-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 145069647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).