6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile

C25H28N4O3 — CID 121483477

IUPAC6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
SMILESCc1c(C(O)CN2CCC3(CCN(c4ccc(C#N)cn4)CC3)C2)ccc2c1COC2=O
InChIInChI=1S/C25H28N4O3/c1-17-19(3-4-20-21(17)15-32-24(20)31)22(30)14-28-9-6-25(16-28)7-10-29(11-8-25)23-5-2-18(12-26)13-27-23/h2-5,13,22,30H,6-11,14-16H2,1H3
InChIKeyRNEYNNCNZUXYOL-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.96
Rot. Bonds4

About 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile

6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile (PubChem CID 121483477) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
PubChem CID121483477
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
SMILESCc1c(C(O)CN2CCC3(CCN(c4ccc(C#N)cn4)CC3)C2)ccc2c1COC2=O
InChIInChI=1S/C25H28N4O3/c1-17-19(3-4-20-21(17)15-32-24(20)31)22(30)14-28-9-6-25(16-28)7-10-29(11-8-25)23-5-2-18(12-26)13-27-23/h2-5,13,22,30H,6-11,14-16H2,1H3
InChIKeyRNEYNNCNZUXYOL-UHFFFAOYSA-N
XLogP2.96
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 90707129
6-[[1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-phenylpyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 78114173
6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile
CID 134549251
5-[1-hydroxy-2-[8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283920
6-[[1-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 89442833
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
3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile
CID 130388375
5-[1-hydroxy-2-[2-([1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283946
6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile
CID 134261036
5-[(1R)-1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130466213
5-[(1R)-2-[3-(4-chloro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 91810845
5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130449374

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile (CID 121483477) is 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile is Cc1c(C(O)CN2CCC3(CCN(c4ccc(C#N)cn4)CC3)C2)ccc2c1COC2=O.
What is the InChIKey of 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?
The InChIKey is RNEYNNCNZUXYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-19(3-4-20-21(17)15-32-24(20)31)22(30)14-28-9-6-25(16-28)7-10-29(11-8-25)23-5-2-18(12-26)13-27-23/h2-5,13,22,30H,6-11,14-16H2,1H3.
What are the key properties of 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile?
6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile has a molecular weight of 432.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 121483477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).