(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

C22H22ClNO2 — CID 91212310

IUPAC(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2cnc(Cl)cc2C)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H22ClNO2/c1-3-13-4-5-14(18-11-24-19(23)8-12(18)2)10-17(13)20-21(25)15-6-7-16(9-15)22(20)26/h4-5,8,10-11,15-16,20H,3,6-7,9H2,1-2H3/t15-,16+,20?
InChIKeyDTJKIDRKCZHFKL-NYTJIUQPSA-N
MW367.88 g/mol
LogP4.92
Rot. Bonds3

About (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91212310) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91212310
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2cnc(Cl)cc2C)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H22ClNO2/c1-3-13-4-5-14(18-11-24-19(23)8-12(18)2)10-17(13)20-21(25)15-6-7-16(9-15)22(20)26/h4-5,8,10-11,15-16,20H,3,6-7,9H2,1-2H3/t15-,16+,20?
InChIKeyDTJKIDRKCZHFKL-NYTJIUQPSA-N
XLogP4.92
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90880887
(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91511427
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91526464
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948
6-[5-(6-chloro-4-methyl-3-pyridinyl)-2-methylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91100838
(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90914639

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 91212310) is (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2cnc(Cl)cc2C)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is DTJKIDRKCZHFKL-NYTJIUQPSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-3-13-4-5-14(18-11-24-19(23)8-12(18)2)10-17(13)20-21(25)15-6-7-16(9-15)22(20)26/h4-5,8,10-11,15-16,20H,3,6-7,9H2,1-2H3/t15-,16+,20?.
What are the key properties of (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 367.88 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91212310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).