[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone

C22H25ClN2O3 — CID 59285564

IUPAC[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)cc(Cl)n1
InChIInChI=1S/C22H25ClN2O3/c1-28-20-14-15(13-19(23)24-20)21(26)25-12-11-22(27,16-7-3-2-4-8-16)17-9-5-6-10-18(17)25/h2-4,7-8,13-14,17-18,27H,5-6,9-12H2,1H3/t17-,18+,22-/m0/s1
InChIKeySENLITHOEMYRFI-SVMVAKDDSA-N
MW400.91 g/mol
LogP4.04
Rot. Bonds3

About [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone

[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone (PubChem CID 59285564) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone
PubChem CID59285564
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)cc(Cl)n1
InChIInChI=1S/C22H25ClN2O3/c1-28-20-14-15(13-19(23)24-20)21(26)25-12-11-22(27,16-7-3-2-4-8-16)17-9-5-6-10-18(17)25/h2-4,7-8,13-14,17-18,27H,5-6,9-12H2,1H3/t17-,18+,22-/m0/s1
InChIKeySENLITHOEMYRFI-SVMVAKDDSA-N
XLogP4.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone?
The IUPAC name of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone (CID 59285564) is [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)cc(Cl)n1.
What is the InChIKey of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone?
The InChIKey is SENLITHOEMYRFI-SVMVAKDDSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-28-20-14-15(13-19(23)24-20)21(26)25-12-11-22(27,16-7-3-2-4-8-16)17-9-5-6-10-18(17)25/h2-4,7-8,13-14,17-18,27H,5-6,9-12H2,1H3/t17-,18+,22-/m0/s1.
What are the key properties of [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone?
[(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone has a molecular weight of 400.91 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(2-chloro-6-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 59285564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).