2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide

C22H34N2O4 — CID 7001195

IUPAC2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H34N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/t17-,21-,22+/m0/s1
InChIKeyHCEAKIKVACDQQZ-BULFRSBZSA-N
MW390.52 g/mol
LogP2.99
Rot. Bonds7

About 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide

2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide (PubChem CID 7001195) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
PubChem CID7001195
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H34N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/t17-,21-,22+/m0/s1
InChIKeyHCEAKIKVACDQQZ-BULFRSBZSA-N
XLogP2.99
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 127254092
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 7001041
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 11888606
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-[(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)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 127254135
2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 4300643
2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide
CID 7093297
2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 7001530
2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 4584998
2-[(1R,4aR,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 6569658
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-benzylacetamide
CID 51704770

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
The IUPAC name of 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide (CID 7001195) is 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide.
What is the SMILES notation for 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
The canonical SMILES for 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide is CCCCNC(=O)CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
The InChIKey is HCEAKIKVACDQQZ-BULFRSBZSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-4-12-23-20(26)15-24-13-11-22(27)10-6-5-7-17(22)21(24)16-8-9-18(25)19(14-16)28-2/h8-9,14,17,21,25,27H,3-7,10-13,15H2,1-2H3,(H,23,26)/t17-,21-,22+/m0/s1.
What are the key properties of 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide has a molecular weight of 390.52 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide is sourced from PubChem (CID 7001195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).