(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine

C33H47N3O7 — CID 158716619

IUPAC(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine
SMILESCC(=O)N1C[C@@H]2CCC(=O)C[C@@H]2C[C@H]1C(=O)O.CC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(C)=O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C13H19NO3.C12H17NO4.C8H11N/c1-8(15)13-6-11-5-12(17)4-3-10(11)7-14(13)9(2)16;1-7(14)13-6-8-2-3-10(15)4-9(8)5-11(13)12(16)17;1-7(9)8-5-3-2-4-6-8/h10-11,13H,3-7H2,1-2H3;8-9,11H,2-6H2,1H3,(H,16,17);2-7H,9H2,1H3/t10-,11+,13-;8-,9+,11-;7-/m001/s1
InChIKeyIJJVTEOFHPPLOR-UTTXLRPSSA-N
MW597.75 g/mol
LogP3.57
Rot. Bonds3

About (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine

(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine (PubChem CID 158716619) has the molecular formula C33H47N3O7 and a molecular weight of 597.75 g/mol. Its IUPAC name is (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine.

Molecular Properties

Compound Name(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine
PubChem CID158716619
Molecular FormulaC33H47N3O7
Molecular Weight597.75 g/mol
Exact Mass597.34
IUPAC Name(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine
SMILESCC(=O)N1C[C@@H]2CCC(=O)C[C@@H]2C[C@H]1C(=O)O.CC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(C)=O.C[C@@H](N)c1ccccc1
InChIInChI=1S/C13H19NO3.C12H17NO4.C8H11N/c1-8(15)13-6-11-5-12(17)4-3-10(11)7-14(13)9(2)16;1-7(14)13-6-8-2-3-10(15)4-9(8)5-11(13)12(16)17;1-7(9)8-5-3-2-4-6-8/h10-11,13H,3-7H2,1-2H3;8-9,11H,2-6H2,1H3,(H,16,17);2-7H,9H2,1H3/t10-,11+,13-;8-,9+,11-;7-/m001/s1
InChIKeyIJJVTEOFHPPLOR-UTTXLRPSSA-N
XLogP3.57
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine with MolForge

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Related Compounds

2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
CID 20759050
3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
CID 20820154
cyclohexanecarboxylic acid;(1R)-1-phenylethanamine
CID 129012028
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
CID 54593505
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 175083881
(1R)-cyclohex-3-ene-1-carboxylic acid;cyclohex-3-ene-1-carboxylic acid;(1S)-1-phenylethanamine
CID 162157534
(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
CID 7188279
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 71625064
4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920
(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 70414982

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine?
The IUPAC name of (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine (CID 158716619) is (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine.
What is the SMILES notation for (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine?
The canonical SMILES for (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine is CC(=O)N1C[C@@H]2CCC(=O)C[C@@H]2C[C@H]1C(=O)O.CC(=O)[C@@H]1C[C@H]2CC(=O)CC[C@H]2CN1C(C)=O.C[C@@H](N)c1ccccc1.
What is the InChIKey of (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine?
The InChIKey is IJJVTEOFHPPLOR-UTTXLRPSSA-N. The full InChI is InChI=1S/C13H19NO3.C12H17NO4.C8H11N/c1-8(15)13-6-11-5-12(17)4-3-10(11)7-14(13)9(2)16;1-7(14)13-6-8-2-3-10(15)4-9(8)5-11(13)12(16)17;1-7(9)8-5-3-2-4-6-8/h10-11,13H,3-7H2,1-2H3;8-9,11H,2-6H2,1H3,(H,16,17);2-7H,9H2,1H3/t10-,11+,13-;8-,9+,11-;7-/m001/s1.
What are the key properties of (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine?
(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine has a molecular weight of 597.75 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine is sourced from PubChem (CID 158716619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).