4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid

C20H27NO3 — CID 67757796

IUPAC4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)Cc1ccccc1
InChIInChI=1S/C20H27NO3/c22-19(21-11-10-16-8-4-5-9-17(16)14-21)13-18(20(23)24)12-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,23,24)/t16-,17-,18?/m1/s1
InChIKeyIZSBWGCEVVPDMW-OWZOALSMSA-N
MW329.44 g/mol
LogP3.36
Rot. Bonds5

About 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid

4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid (PubChem CID 67757796) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
PubChem CID67757796
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
SMILESO=C(O)C(CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)Cc1ccccc1
InChIInChI=1S/C20H27NO3/c22-19(21-11-10-16-8-4-5-9-17(16)14-21)13-18(20(23)24)12-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,23,24)/t16-,17-,18?/m1/s1
InChIKeyIZSBWGCEVVPDMW-OWZOALSMSA-N
XLogP3.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547
(2S)-4-[(1aS,2aS,5aS,6aS)-1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f]isoindol-4-yl]-2-benzyl-4-oxobutanoic acid
CID 139636752
(2S)-4-[(3aS,7aR)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid
CID 169444076
(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 15018101
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344
N-[(1R)-3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxo-1-phenylpropyl]acetamide
CID 11938692
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
(4-nitrophenyl) (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
CID 10503070
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
CID 153011758
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 95568172
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 9229270
3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 111970521

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid (CID 67757796) is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid is O=C(O)C(CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)Cc1ccccc1.
What is the InChIKey of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid?
The InChIKey is IZSBWGCEVVPDMW-OWZOALSMSA-N. The full InChI is InChI=1S/C20H27NO3/c22-19(21-11-10-16-8-4-5-9-17(16)14-21)13-18(20(23)24)12-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14H2,(H,23,24)/t16-,17-,18?/m1/s1.
What are the key properties of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid?
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid has a molecular weight of 329.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 67757796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).