(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione

C23H22ClNO2 — CID 123846948

IUPAC(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)nc2)cc1C1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C23H22ClNO2/c1-2-12-3-4-13(16-7-8-18(24)25-11-16)10-17(12)21-22(26)19-14-5-6-15(9-14)20(19)23(21)27/h3-4,7-8,10-11,14-15,19-21H,2,5-6,9H2,1H3/t14-,15+,19-,20+,21?
InChIKeyXSZAFWQRDZJJHQ-OMFSMQHPSA-N
MW379.89 g/mol
LogP4.86
Rot. Bonds3

About (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123846948) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123846948
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)nc2)cc1C1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C23H22ClNO2/c1-2-12-3-4-13(16-7-8-18(24)25-11-16)10-17(12)21-22(26)19-14-5-6-15(9-14)20(19)23(21)27/h3-4,7-8,10-11,14-15,19-21H,2,5-6,9H2,1H3/t14-,15+,19-,20+,21?
InChIKeyXSZAFWQRDZJJHQ-OMFSMQHPSA-N
XLogP4.86
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.86
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,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (CID 123846948) is (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(-c2ccc(Cl)nc2)cc1C1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XSZAFWQRDZJJHQ-OMFSMQHPSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-2-12-3-4-13(16-7-8-18(24)25-11-16)10-17(12)21-22(26)19-14-5-6-15(9-14)20(19)23(21)27/h3-4,7-8,10-11,14-15,19-21H,2,5-6,9H2,1H3/t14-,15+,19-,20+,21?.
What are the key properties of (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 379.89 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123846948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).