2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C28H37N3O3 — CID 110152335

IUPAC2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C28H37N3O3/c1-34-24-13-7-21(8-14-24)27-25-6-2-3-15-28(25,33)16-19-31(27)20-26(32)29-22-9-11-23(12-10-22)30-17-4-5-18-30/h7-14,25,27,33H,2-6,15-20H2,1H3,(H,29,32)/t25-,27-,28-/m1/s1
InChIKeyJPHZWJPQEHKTCB-BIYCFNCWSA-N
MW463.62 g/mol
LogP4.60
Rot. Bonds6

About 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 110152335) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID110152335
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C28H37N3O3/c1-34-24-13-7-21(8-14-24)27-25-6-2-3-15-28(25,33)16-19-31(27)20-26(32)29-22-9-11-23(12-10-22)30-17-4-5-18-30/h7-14,25,27,33H,2-6,15-20H2,1H3,(H,29,32)/t25-,27-,28-/m1/s1
InChIKeyJPHZWJPQEHKTCB-BIYCFNCWSA-N
XLogP4.60
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide with MolForge

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Related Compounds

2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 100821726
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 98359272
2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254235
2-[(1R,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6569001
2-[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254158
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6573677
2-[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 2021262
2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 100890434
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 51705128
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6576280
2-[(1S,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 6358247

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 110152335) is 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is JPHZWJPQEHKTCB-BIYCFNCWSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-34-24-13-7-21(8-14-24)27-25-6-2-3-15-28(25,33)16-19-31(27)20-26(32)29-22-9-11-23(12-10-22)30-17-4-5-18-30/h7-14,25,27,33H,2-6,15-20H2,1H3,(H,29,32)/t25-,27-,28-/m1/s1.
What are the key properties of 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 463.62 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 110152335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).