3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone

C15H20N2O2 — CID 81442594

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
SMILESO=C(c1ccncc1O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20N2O2/c18-14-9-16-7-5-13(14)15(19)17-8-6-11-3-1-2-4-12(11)10-17/h5,7,9,11-12,18H,1-4,6,8,10H2
InChIKeyUPJWIGNXSGPKDE-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.44
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone (PubChem CID 81442594) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
PubChem CID81442594
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
SMILESO=C(c1ccncc1O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H20N2O2/c18-14-9-16-7-5-13(14)15(19)17-8-6-11-3-1-2-4-12(11)10-17/h5,7,9,11-12,18H,1-4,6,8,10H2
InChIKeyUPJWIGNXSGPKDE-UHFFFAOYSA-N
XLogP2.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone with MolForge

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Related Compounds

[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443611
1-(3-hydroxypyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81445360
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 114802012
(4-amino-3-ethylpiperidin-1-yl)-(3-hydroxy-4-pyridinyl)methanone
CID 81458088
1-(3-hydroxypyridine-4-carbonyl)piperidine-3-carbonitrile
CID 81446161
(3-hydroxy-4-pyridinyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 80706708
(4-ethylazepan-1-yl)-(3-hydroxy-4-pyridinyl)methanone
CID 80706943
(3-hydroxy-4-pyridinyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81442707
[3-ethyl-4-(methylamino)piperidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 114506541
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
(3-hydroxy-4-pyridinyl)-(4-propylpiperidin-1-yl)methanone
CID 80718021

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone (CID 81442594) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone is O=C(c1ccncc1O)N1CCC2CCCCC2C1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone?
The InChIKey is UPJWIGNXSGPKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-14-9-16-7-5-13(14)15(19)17-8-6-11-3-1-2-4-12(11)10-17/h5,7,9,11-12,18H,1-4,6,8,10H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone has a molecular weight of 260.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone is sourced from PubChem (CID 81442594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).