2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

C19H21N3O5 — CID 9490977

IUPAC2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H21N3O5/c23-17(20-8-7-12-3-1-2-4-13(12)10-20)11-21-18(24)15-6-5-14(22(26)27)9-16(15)19(21)25/h5-6,9,12-13H,1-4,7-8,10-11H2/t12-,13-/m1/s1
InChIKeyHDFJEXQZXJVACO-CHWSQXEVSA-N
MW371.39 g/mol
LogP2.23
Rot. Bonds3

About 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 9490977) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID9490977
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H21N3O5/c23-17(20-8-7-12-3-1-2-4-13(12)10-20)11-21-18(24)15-6-5-14(22(26)27)9-16(15)19(21)25/h5-6,9,12-13H,1-4,7-8,10-11H2/t12-,13-/m1/s1
InChIKeyHDFJEXQZXJVACO-CHWSQXEVSA-N
XLogP2.23
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
CID 66795078
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932792
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione
CID 11925105
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 9490977) is 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is HDFJEXQZXJVACO-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H21N3O5/c23-17(20-8-7-12-3-1-2-4-13(12)10-20)11-21-18(24)15-6-5-14(22(26)27)9-16(15)19(21)25/h5-6,9,12-13H,1-4,7-8,10-11H2/t12-,13-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 371.39 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 9490977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).