(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol

C32H42N2O3 — CID 70057116

IUPAC(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
SMILESO=C1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1.OC1CCC2CN(Cc3ccccc3)CCC2C1
InChIInChI=1S/C16H19NO2.C16H23NO/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12;18-16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-5,13-14H,6-11H2;1-5,14-16,18H,6-12H2/t13-,14+;/m0./s1
InChIKeyOMJLQUJEEJDAHY-LMRHVHIWSA-N
MW502.70 g/mol
LogP5.19
Rot. Bonds3

About (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol

(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol (PubChem CID 70057116) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
PubChem CID70057116
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
SMILESO=C1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1.OC1CCC2CN(Cc3ccccc3)CCC2C1
InChIInChI=1S/C16H19NO2.C16H23NO/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12;18-16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-5,13-14H,6-11H2;1-5,14-16,18H,6-12H2/t13-,14+;/m0./s1
InChIKeyOMJLQUJEEJDAHY-LMRHVHIWSA-N
XLogP5.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
CID 54099582
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892
[(5S)-5-(1-benzylpiperidin-4-yl)-4-oxa-7-azaspiro[2.5]octan-7-yl]-phenylmethanone;sulfane
CID 161237375
[6-(4-fluorophenoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 19438912
[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 126191918
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(4-hydroxycyclohexyl)-[4-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]methanone
CID 42287691
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
(1-oxidopyridin-1-ium-3-yl)-[(3S)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42516663

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The IUPAC name of (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol (CID 70057116) is (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The canonical SMILES for (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol is O=C1CC[C@@H]2CN(C(=O)c3ccccc3)CC[C@H]2C1.OC1CCC2CN(Cc3ccccc3)CCC2C1.
What is the InChIKey of (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The InChIKey is OMJLQUJEEJDAHY-LMRHVHIWSA-N. The full InChI is InChI=1S/C16H19NO2.C16H23NO/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12;18-16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-5,13-14H,6-11H2;1-5,14-16,18H,6-12H2/t13-,14+;/m0./s1.
What are the key properties of (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol has a molecular weight of 502.70 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 70057116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).