4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile

C25H29N3O4 — CID 22235645

IUPAC4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile
SMILESCOc1ccc(C(=O)CN2CC3CCC(C2)N3CC(O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H29N3O4/c1-31-23-10-4-19(5-11-23)25(30)16-27-13-20-6-7-21(14-27)28(20)15-22(29)17-32-24-8-2-18(12-26)3-9-24/h2-5,8-11,20-22,29H,6-7,13-17H2,1H3
InChIKeyXSIOWLURTCAALR-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.34
Rot. Bonds9

About 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile

4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile (PubChem CID 22235645) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile
PubChem CID22235645
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile
SMILESCOc1ccc(C(=O)CN2CC3CCC(C2)N3CC(O)COc2ccc(C#N)cc2)cc1
InChIInChI=1S/C25H29N3O4/c1-31-23-10-4-19(5-11-23)25(30)16-27-13-20-6-7-21(14-27)28(20)15-22(29)17-32-24-8-2-18(12-26)3-9-24/h2-5,8-11,20-22,29H,6-7,13-17H2,1H3
InChIKeyXSIOWLURTCAALR-UHFFFAOYSA-N
XLogP2.34
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile 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

8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-ethyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235654
methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate
CID 91060475
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235451
4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
CID 55865672
(4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
CID 87919448
2-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
CID 18540927
1-[4-[(2S)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 51566506
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 56781763

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile (CID 22235645) is 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile is COc1ccc(C(=O)CN2CC3CCC(C2)N3CC(O)COc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile?
The InChIKey is XSIOWLURTCAALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-23-10-4-19(5-11-23)25(30)16-27-13-20-6-7-21(14-27)28(20)15-22(29)17-32-24-8-2-18(12-26)3-9-24/h2-5,8-11,20-22,29H,6-7,13-17H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile?
4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile has a molecular weight of 435.52 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[3-[2-(4-methoxyphenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propoxy]benzonitrile is sourced from PubChem (CID 22235645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).