(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone

C16H23N3O2 — CID 81107662

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone
SMILESNNc1ccc(C(=O)N2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C16H23N3O2/c17-18-14-6-4-12(5-7-14)15(20)19-10-9-16(21)8-2-1-3-13(16)11-19/h4-7,13,18,21H,1-3,8-11,17H2
InChIKeyQTVBBRHWRLXOTR-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.74
Rot. Bonds2

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone (PubChem CID 81107662) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone
PubChem CID81107662
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone
SMILESNNc1ccc(C(=O)N2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C16H23N3O2/c17-18-14-6-4-12(5-7-14)15(20)19-10-9-16(21)8-2-1-3-13(16)11-19/h4-7,13,18,21H,1-3,8-11,17H2
InChIKeyQTVBBRHWRLXOTR-UHFFFAOYSA-N
XLogP1.74
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone with MolForge

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Related Compounds

[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-bromophenyl)methanone
CID 7012089
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-nitrophenyl)methanone
CID 3624321
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-pentoxyphenyl)methanone
CID 11875760
tert-butyl N-[[4-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]phenyl]methyl]carbamate
CID 71829762
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-amino-3-fluorophenyl)methanone
CID 81108766
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[3-(chloromethyl)phenyl]methanone
CID 81096860
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3-bromo-5-chlorophenyl)methanone
CID 103827033
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
CID 154801013
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-tert-butylsulfanyl-4-pyridinyl)methanone
CID 110007829

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone (CID 81107662) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone is NNc1ccc(C(=O)N2CCC3(O)CCCCC3C2)cc1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone?
The InChIKey is QTVBBRHWRLXOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-18-14-6-4-12(5-7-14)15(20)19-10-9-16(21)8-2-1-3-13(16)11-19/h4-7,13,18,21H,1-3,8-11,17H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-hydrazinylphenyl)methanone is sourced from PubChem (CID 81107662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).