(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one

C22H28N2O2 — CID 124875603

IUPAC(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)n1cccc1)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C22H28N2O2/c25-21(24-15-12-22(26)11-5-4-10-19(22)17-24)16-20(23-13-6-7-14-23)18-8-2-1-3-9-18/h1-3,6-9,13-14,19-20,26H,4-5,10-12,15-17H2/t19-,20-,22+/m1/s1
InChIKeyCIRLRFKYLFRXDQ-SJBKTWHCSA-N
MW352.48 g/mol
LogP3.62
Rot. Bonds4

About (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one

(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one (PubChem CID 124875603) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
PubChem CID124875603
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
SMILESO=C(C[C@H](c1ccccc1)n1cccc1)N1CC[C@@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C22H28N2O2/c25-21(24-15-12-22(26)11-5-4-10-19(22)17-24)16-20(23-13-6-7-14-23)18-8-2-1-3-9-18/h1-3,6-9,13-14,19-20,26H,4-5,10-12,15-17H2/t19-,20-,22+/m1/s1
InChIKeyCIRLRFKYLFRXDQ-SJBKTWHCSA-N
XLogP3.62
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one?
The IUPAC name of (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one (CID 124875603) is (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one is O=C(C[C@H](c1ccccc1)n1cccc1)N1CC[C@@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one?
The InChIKey is CIRLRFKYLFRXDQ-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-21(24-15-12-22(26)11-5-4-10-19(22)17-24)16-20(23-13-6-7-14-23)18-8-2-1-3-9-18/h1-3,6-9,13-14,19-20,26H,4-5,10-12,15-17H2/t19-,20-,22+/m1/s1.
What are the key properties of (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one?
(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 124875603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).