1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone

C22H34N2O2 — CID 125432094

IUPAC1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone
SMILESO=C(CC1(Cn2cccc2)CCCCC1)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C22H34N2O2/c25-20(24-15-12-22(26)11-5-2-8-19(22)17-24)16-21(9-3-1-4-10-21)18-23-13-6-7-14-23/h6-7,13-14,19,26H,1-5,8-12,15-18H2/t19-,22-/m1/s1
InChIKeyPUIGLWGXQPGCPF-DENIHFKCSA-N
MW358.53 g/mol
LogP3.98
Rot. Bonds4

About 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone

1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone (PubChem CID 125432094) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone
PubChem CID125432094
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone
SMILESO=C(CC1(Cn2cccc2)CCCCC1)N1CC[C@]2(O)CCCC[C@@H]2C1
InChIInChI=1S/C22H34N2O2/c25-20(24-15-12-22(26)11-5-2-8-19(22)17-24)16-21(9-3-1-4-10-21)18-23-13-6-7-14-23/h6-7,13-14,19,26H,1-5,8-12,15-18H2/t19-,22-/m1/s1
InChIKeyPUIGLWGXQPGCPF-DENIHFKCSA-N
XLogP3.98
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
(3R)-1-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875603
(3R)-1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenyl-3-pyrrol-1-ylpropan-1-one
CID 124875602
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870988
(3R)-3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870989
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-aminoacetamide
CID 81103155
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one
CID 125123969
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone (CID 125432094) is 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone is O=C(CC1(Cn2cccc2)CCCCC1)N1CC[C@]2(O)CCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone?
The InChIKey is PUIGLWGXQPGCPF-DENIHFKCSA-N. The full InChI is InChI=1S/C22H34N2O2/c25-20(24-15-12-22(26)11-5-2-8-19(22)17-24)16-21(9-3-1-4-10-21)18-23-13-6-7-14-23/h6-7,13-14,19,26H,1-5,8-12,15-18H2/t19-,22-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone?
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone has a molecular weight of 358.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-[1-(pyrrol-1-ylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 125432094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).