2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid

C26H34N2O5 — CID 154914347

IUPAC2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid
SMILESCOc1ccccc1CNC(=O)CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.O=CO
InChIInChI=1S/C25H32N2O3.CH2O2/c1-30-23-14-8-5-9-19(23)17-26-24(28)18-27-16-15-25(29,20-10-3-2-4-11-20)21-12-6-7-13-22(21)27;2-1-3/h2-5,8-11,14,21-22,29H,6-7,12-13,15-18H2,1H3,(H,26,28);1H,(H,2,3)/t21-,22+,25+;/m0./s1
InChIKeyRSTHAOLSNIXMLZ-SKASSBGPSA-N
MW454.57 g/mol
LogP3.16
Rot. Bonds6

About 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid

2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid (PubChem CID 154914347) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid.

Molecular Properties

Compound Name2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid
PubChem CID154914347
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid
SMILESCOc1ccccc1CNC(=O)CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.O=CO
InChIInChI=1S/C25H32N2O3.CH2O2/c1-30-23-14-8-5-9-19(23)17-26-24(28)18-27-16-15-25(29,20-10-3-2-4-11-20)21-12-6-7-13-22(21)27;2-1-3/h2-5,8-11,14,21-22,29H,6-7,12-13,15-18H2,1H3,(H,26,28);1H,(H,2,3)/t21-,22+,25+;/m0./s1
InChIKeyRSTHAOLSNIXMLZ-SKASSBGPSA-N
XLogP3.16
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formylpiperidin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 62654429
2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 56500927
N-[(2-methoxyphenyl)methyl]-2-pyrrolidin-1-ylacetamide
CID 8901770
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 171704523
(2S,3aR,7aR)-1-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143906
2-(azocan-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 51170947
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2677102
2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 74239322
2-(4-fluoropiperidin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 171701323
N-[(2-methoxyphenyl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446395
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
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-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid?
The IUPAC name of 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid (CID 154914347) is 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid.
What is the SMILES notation for 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid?
The canonical SMILES for 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid is COc1ccccc1CNC(=O)CN1CC[C@@](O)(c2ccccc2)[C@H]2CCCC[C@H]21.O=CO.
What is the InChIKey of 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid?
The InChIKey is RSTHAOLSNIXMLZ-SKASSBGPSA-N. The full InChI is InChI=1S/C25H32N2O3.CH2O2/c1-30-23-14-8-5-9-19(23)17-26-24(28)18-27-16-15-25(29,20-10-3-2-4-11-20)21-12-6-7-13-22(21)27;2-1-3/h2-5,8-11,14,21-22,29H,6-7,12-13,15-18H2,1H3,(H,26,28);1H,(H,2,3)/t21-,22+,25+;/m0./s1.
What are the key properties of 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid?
2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid has a molecular weight of 454.57 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide;formic acid is sourced from PubChem (CID 154914347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).