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

C14H23NO2 — CID 81096994

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H23NO2/c16-13(11-4-3-5-11)15-9-8-14(17)7-2-1-6-12(14)10-15/h11-12,17H,1-10H2
InChIKeyDOFGDGJMVZFSEN-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.94
Rot. Bonds1

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

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone (PubChem CID 81096994) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
PubChem CID81096994
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H23NO2/c16-13(11-4-3-5-11)15-9-8-14(17)7-2-1-6-12(14)10-15/h11-12,17H,1-10H2
InChIKeyDOFGDGJMVZFSEN-UHFFFAOYSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(oxolan-3-yl)methanone
CID 81097493
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)-(5-methyloxolan-3-yl)methanone
CID 114826243
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone
CID 81103248
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone
CID 136534362
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107032961
4a-hydroxy-N-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103476
N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 41010727
[4a-hydroxy-7-(2-methylpyrimidine-5-carbonyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 156607214
tert-butyl (2R)-2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
CID 7001870

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone (CID 81096994) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone is O=C(C1CCC1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone?
The InChIKey is DOFGDGJMVZFSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c16-13(11-4-3-5-11)15-9-8-14(17)7-2-1-6-12(14)10-15/h11-12,17H,1-10H2.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone has a molecular weight of 237.34 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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)-cyclobutylmethanone is sourced from PubChem (CID 81096994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).