N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide

C23H36N2O4 — CID 127254092

IUPACN-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
SMILESCCCCNC(=O)CN1CCC2(O)CCCCC2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-18(23)22(25)17-9-10-19(28-2)20(15-17)29-3/h9-10,15,18,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/t18?,22-,23?/m0/s1
InChIKeyZGZBWUSZKAEWNH-PHBIXPCASA-N
MW404.55 g/mol
LogP3.29
Rot. Bonds8

About N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide

N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide (PubChem CID 127254092) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
PubChem CID127254092
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC NameN-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
SMILESCCCCNC(=O)CN1CCC2(O)CCCCC2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-18(23)22(25)17-9-10-19(28-2)20(15-17)29-3/h9-10,15,18,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/t18?,22-,23?/m0/s1
InChIKeyZGZBWUSZKAEWNH-PHBIXPCASA-N
XLogP3.29
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide (CID 127254092) is N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide is CCCCNC(=O)CN1CCC2(O)CCCCC2[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide?
The InChIKey is ZGZBWUSZKAEWNH-PHBIXPCASA-N. The full InChI is InChI=1S/C23H36N2O4/c1-4-5-13-24-21(26)16-25-14-12-23(27)11-7-6-8-18(23)22(25)17-9-10-19(28-2)20(15-17)29-3/h9-10,15,18,22,27H,4-8,11-14,16H2,1-3H3,(H,24,26)/t18?,22-,23?/m0/s1.
What are the key properties of N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide?
N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide has a molecular weight of 404.55 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(1R)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide is sourced from PubChem (CID 127254092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).