[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone

C20H28N2O3 — CID 56908752

IUPAC[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H28N2O3/c23-19(21-12-14-25-15-13-21)22-11-10-20(24,16-6-2-1-3-7-16)17-8-4-5-9-18(17)22/h1-3,6-7,17-18,24H,4-5,8-15H2/t17-,18-,20+/m0/s1
InChIKeyAAAUIGANPSBTHF-CMKODMSKSA-N
MW344.46 g/mol
LogP2.59
Rot. Bonds1

About [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone

[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone (PubChem CID 56908752) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone
PubChem CID56908752
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C20H28N2O3/c23-19(21-12-14-25-15-13-21)22-11-10-20(24,16-6-2-1-3-7-16)17-8-4-5-9-18(17)22/h1-3,6-7,17-18,24H,4-5,8-15H2/t17-,18-,20+/m0/s1
InChIKeyAAAUIGANPSBTHF-CMKODMSKSA-N
XLogP2.59
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone (CID 56908752) is [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is AAAUIGANPSBTHF-CMKODMSKSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19(21-12-14-25-15-13-21)22-11-10-20(24,16-6-2-1-3-7-16)17-8-4-5-9-18(17)22/h1-3,6-7,17-18,24H,4-5,8-15H2/t17-,18-,20+/m0/s1.
What are the key properties of [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone?
[(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 344.46 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 56908752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).