(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile

C27H28N2O3 — CID 71760894

IUPAC(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
SMILESCOc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C27H28N2O3/c1-32-23-9-5-6-20(16-23)11-10-19-12-14-21(15-13-19)26-24(17-28)29(25(26)18-30)27(31)22-7-3-2-4-8-22/h5-6,9,12-16,22,24-26,30H,2-4,7-8,18H2,1H3/t24-,25-,26-/m1/s1
InChIKeyJGNYIVKPSOBVHK-TWJOJJKGSA-N
MW428.53 g/mol
LogP3.85
Rot. Bonds4

About (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile

(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile (PubChem CID 71760894) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
PubChem CID71760894
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
SMILESCOc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@@H]3CO)cc2)c1
InChIInChI=1S/C27H28N2O3/c1-32-23-9-5-6-20(16-23)11-10-19-12-14-21(15-13-19)26-24(17-28)29(25(26)18-30)27(31)22-7-3-2-4-8-22/h5-6,9,12-16,22,24-26,30H,2-4,7-8,18H2,1H3/t24-,25-,26-/m1/s1
InChIKeyJGNYIVKPSOBVHK-TWJOJJKGSA-N
XLogP3.85
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650074
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650081
(2S,3S,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile
CID 54650080
(2S,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651153
(2R,3R,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54651151
(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(pyridine-2-carbonyl)azetidine-2-carbonitrile
CID 54649995
(2R,3S,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-phenylazetidine-2-carbonitrile
CID 54649892
(2S,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 134830257
(2R,3R,4S)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-[4-(2-methoxyphenyl)phenyl]azetidine-2-carbonitrile
CID 54650863
(2S,3R,4R)-1-(cyclopropanecarbonyl)-4-(hydroxymethyl)-3-(4-pent-1-ynylphenyl)azetidine-2-carbonitrile
CID 54650849
(2S,3S,4R)-1-(cyclobutanecarbonyl)-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile
CID 54651005
3-[4-[(2S,3R,4S)-2-cyano-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)azetidin-3-yl]phenyl]-N,N-dimethylbenzamide
CID 54650884

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
The IUPAC name of (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile (CID 71760894) is (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
The canonical SMILES for (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile is COc1cccc(C#Cc2ccc([C@@H]3[C@@H](C#N)N(C(=O)C4CCCCC4)[C@@H]3CO)cc2)c1.
What is the InChIKey of (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
The InChIKey is JGNYIVKPSOBVHK-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-23-9-5-6-20(16-23)11-10-19-12-14-21(15-13-19)26-24(17-28)29(25(26)18-30)27(31)22-7-3-2-4-8-22/h5-6,9,12-16,22,24-26,30H,2-4,7-8,18H2,1H3/t24-,25-,26-/m1/s1.
What are the key properties of (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile?
(2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile has a molecular weight of 428.53 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]azetidine-2-carbonitrile is sourced from PubChem (CID 71760894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).