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

C18H21N3O4 — CID 11925105

IUPAC2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21N3O4/c22-17-14-8-7-13(21(24)25)10-15(14)18(23)20(17)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2/t12-,16+/m1/s1
InChIKeyQKBFIYLKLDLBQN-WBMJQRKESA-N
MW343.38 g/mol
LogP2.80
Rot. Bonds3

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

2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione (PubChem CID 11925105) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione
PubChem CID11925105
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CN1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21N3O4/c22-17-14-8-7-13(21(24)25)10-15(14)18(23)20(17)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2/t12-,16+/m1/s1
InChIKeyQKBFIYLKLDLBQN-WBMJQRKESA-N
XLogP2.80
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.80
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-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 9321058
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2693447
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione (CID 11925105) is 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CN1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is QKBFIYLKLDLBQN-WBMJQRKESA-N. The full InChI is InChI=1S/C18H21N3O4/c22-17-14-8-7-13(21(24)25)10-15(14)18(23)20(17)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11H2/t12-,16+/m1/s1.
What are the key properties of 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione?
2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 343.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 11925105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).