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

C24H28N2O2 — CID 54585148

IUPAC[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone
SMILESO=C(c1ccc(C2CC2)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H28N2O2/c27-23(18-12-13-21(25-16-18)17-10-11-17)26-15-14-24(28,19-6-2-1-3-7-19)20-8-4-5-9-22(20)26/h1-3,6-7,12-13,16-17,20,22,28H,4-5,8-11,14-15H2/t20-,22+,24-/m1/s1
InChIKeyAEJSWYYMIDGUTI-JCTONOIOSA-N
MW376.50 g/mol
LogP4.25
Rot. Bonds3

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

[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone (PubChem CID 54585148) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone
PubChem CID54585148
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone
SMILESO=C(c1ccc(C2CC2)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H28N2O2/c27-23(18-12-13-21(25-16-18)17-10-11-17)26-15-14-24(28,19-6-2-1-3-7-19)20-8-4-5-9-22(20)26/h1-3,6-7,12-13,16-17,20,22,28H,4-5,8-11,14-15H2/t20-,22+,24-/m1/s1
InChIKeyAEJSWYYMIDGUTI-JCTONOIOSA-N
XLogP4.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone?
The IUPAC name of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone (CID 54585148) is [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone is O=C(c1ccc(C2CC2)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone?
The InChIKey is AEJSWYYMIDGUTI-JCTONOIOSA-N. The full InChI is InChI=1S/C24H28N2O2/c27-23(18-12-13-21(25-16-18)17-10-11-17)26-15-14-24(28,19-6-2-1-3-7-19)20-8-4-5-9-22(20)26/h1-3,6-7,12-13,16-17,20,22,28H,4-5,8-11,14-15H2/t20-,22+,24-/m1/s1.
What are the key properties of [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone?
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone has a molecular weight of 376.50 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(6-cyclopropyl-3-pyridinyl)methanone is sourced from PubChem (CID 54585148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).