4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

C16H22N2O2 — CID 81103476

IUPAC4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H22N2O2/c19-15(17-14-7-2-1-3-8-14)18-11-10-16(20)9-5-4-6-13(16)12-18/h1-3,7-8,13,20H,4-6,9-12H2,(H,17,19)
InChIKeyHYCODUHYGYWHAT-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.85
Rot. Bonds1

About 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide

4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (PubChem CID 81103476) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.

Molecular Properties

Compound Name4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
PubChem CID81103476
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
SMILESO=C(Nc1ccccc1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H22N2O2/c19-15(17-14-7-2-1-3-8-14)18-11-10-16(20)9-5-4-6-13(16)12-18/h1-3,7-8,13,20H,4-6,9-12H2,(H,17,19)
InChIKeyHYCODUHYGYWHAT-UHFFFAOYSA-N
XLogP2.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,8aS)-N-benzhydryl-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 119073709
4-cyclopentyl-4-hydroxy-N-(4-phenoxyphenyl)piperidine-1-carboxamide
CID 23071843
(4aS,8aS)-4a-hydroxy-N-(4-pyridin-3-yloxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 91835309
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
4-cyclohexyl-4-hydroxy-N-(3-phenoxyphenyl)piperidine-1-carboxamide
CID 23071773
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 11862558
N-(5-fluoro-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 86800063
(4aR,8aS)-4a-hydroxy-N-(2-methyl-3-methylsulfanylphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 124881963
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
CID 154801013
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)amino]propanoic acid
CID 81116269
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone
CID 81107662
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820

Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The IUPAC name of 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide (CID 81103476) is 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide.
What is the SMILES notation for 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The canonical SMILES for 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is O=C(Nc1ccccc1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
The InChIKey is HYCODUHYGYWHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-15(17-14-7-2-1-3-8-14)18-11-10-16(20)9-5-4-6-13(16)12-18/h1-3,7-8,13,20H,4-6,9-12H2,(H,17,19).
What are the key properties of 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide?
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide is sourced from PubChem (CID 81103476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).