2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H31NO2 — CID 81116411

IUPAC2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC1CCCCCC1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H31NO2/c19-16-8-3-1-2-6-14(16)12-18-11-10-17(20)9-5-4-7-15(17)13-18/h14-16,19-20H,1-13H2
InChIKeyVWIGAIQPLSQTGY-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.55
Rot. Bonds2

About 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81116411) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81116411
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC1CCCCCC1CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H31NO2/c19-16-8-3-1-2-6-14(16)12-18-11-10-17(20)9-5-4-7-15(17)13-18/h14-16,19-20H,1-13H2
InChIKeyVWIGAIQPLSQTGY-UHFFFAOYSA-N
XLogP2.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
2-[[1-(aminomethyl)cyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115792
2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
2-[(5-methyloxolan-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103137662
(4aS,8aS)-2-[[3-(4-chlorophenyl)pyrazolidin-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 133124831
2-(pyrrolidin-1-ylmethyl)cycloheptan-1-ol
CID 51345852
2-[1-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]cyclopropyl]ethanethioamide
CID 81096894
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097432
2-(3-chloro-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 112561817
6-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2,2-dimethylcyclohexan-1-one
CID 81098024
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81116411) is 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC1CCCCCC1CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is VWIGAIQPLSQTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c19-16-8-3-1-2-6-14(16)12-18-11-10-17(20)9-5-4-7-15(17)13-18/h14-16,19-20H,1-13H2.
What are the key properties of 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 281.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycycloheptyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81116411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).