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

C24H38N2O5 — CID 7001041

IUPAC2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-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]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H38N2O5/c1-5-6-12-25-21(27)16-26-13-11-24(28)10-8-7-9-18(24)22(26)17-14-19(29-2)23(31-4)20(15-17)30-3/h14-15,18,22,28H,5-13,16H2,1-4H3,(H,25,27)/t18-,22-,24+/m0/s1
InChIKeyMSJJTVWAATYDKJ-JKFKMHIGSA-N
MW434.58 g/mol
LogP3.30
Rot. Bonds9

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

2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide (PubChem CID 7001041) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
PubChem CID7001041
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Name2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-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]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H38N2O5/c1-5-6-12-25-21(27)16-26-13-11-24(28)10-8-7-9-18(24)22(26)17-14-19(29-2)23(31-4)20(15-17)30-3/h14-15,18,22,28H,5-13,16H2,1-4H3,(H,25,27)/t18-,22-,24+/m0/s1
InChIKeyMSJJTVWAATYDKJ-JKFKMHIGSA-N
XLogP3.30
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 7001195
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
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,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 26917775
2-[(1R,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6568686
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-[(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-[(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
2-[(1S,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-naphthalen-1-ylacetamide
CID 51705194
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-[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 127254135

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
The IUPAC name of 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) is 2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
The canonical SMILES for 2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-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]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
The InChIKey is MSJJTVWAATYDKJ-JKFKMHIGSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-5-6-12-25-21(27)16-26-13-11-24(28)10-8-7-9-18(24)22(26)17-14-19(29-2)23(31-4)20(15-17)30-3/h14-15,18,22,28H,5-13,16H2,1-4H3,(H,25,27)/t18-,22-,24+/m0/s1.
What are the key properties of 2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide?
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide has a molecular weight of 434.58 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide is sourced from PubChem (CID 7001041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).