[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C20H24N2O7 — CID 8561702

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@H]2CCCC[C@H]21)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C20H24N2O7/c23-19(21-7-3-5-13-4-1-2-6-15(13)21)12-29-20(24)14-10-17-18(28-9-8-27-17)11-16(14)22(25)26/h10-11,13,15H,1-9,12H2/t13-,15-/m1/s1
InChIKeyLRBCVZRRYJXCOQ-UKRRQHHQSA-N
MW404.42 g/mol
LogP2.70
Rot. Bonds4

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8561702) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8561702
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCC(=O)N1CCC[C@H]2CCCC[C@H]21)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C20H24N2O7/c23-19(21-7-3-5-13-4-1-2-6-15(13)21)12-29-20(24)14-10-17-18(28-9-8-27-17)11-16(14)22(25)26/h10-11,13,15H,1-9,12H2/t13-,15-/m1/s1
InChIKeyLRBCVZRRYJXCOQ-UKRRQHHQSA-N
XLogP2.70
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491169
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523548
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367922
ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 9081176
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286327
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 78622749
[2-(1-adamantylamino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523196

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8561702) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(OCC(=O)N1CCC[C@H]2CCCC[C@H]21)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is LRBCVZRRYJXCOQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H24N2O7/c23-19(21-7-3-5-13-4-1-2-6-15(13)21)12-29-20(24)14-10-17-18(28-9-8-27-17)11-16(14)22(25)26/h10-11,13,15H,1-9,12H2/t13-,15-/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8561702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).