2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide

C22H31N3O3 — CID 154801013

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C22H31N3O3/c26-20(21(27)25-15-12-22(28)11-3-2-6-17(22)16-25)23-18-7-9-19(10-8-18)24-13-4-1-5-14-24/h7-10,17,28H,1-6,11-16H2,(H,23,26)
InChIKeyZFMQPLOAHWIMQA-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.77
Rot. Bonds2

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 154801013) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID154801013
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C22H31N3O3/c26-20(21(27)25-15-12-22(28)11-3-2-6-17(22)16-25)23-18-7-9-19(10-8-18)24-13-4-1-5-14-24/h7-10,17,28H,1-6,11-16H2,(H,23,26)
InChIKeyZFMQPLOAHWIMQA-UHFFFAOYSA-N
XLogP2.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
CID 146108732
2-(3-amino-4-methylpyrrolidin-1-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
CID 154805597
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
1-(2-cyclohexyl-2-methylcyclohexyl)-3-(4-piperidin-1-ylphenyl)urea
CID 67638227
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 86800063
1-[(4-piperidin-1-ylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63180680
N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
CID 108991070
N-cyclohexyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108942640
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide (CID 154801013) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide is O=C(Nc1ccc(N2CCCCC2)cc1)C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is ZFMQPLOAHWIMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c26-20(21(27)25-15-12-22(28)11-3-2-6-17(22)16-25)23-18-7-9-19(10-8-18)24-13-4-1-5-14-24/h7-10,17,28H,1-6,11-16H2,(H,23,26).
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 385.51 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 154801013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).