5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline

C22H23N3O4 — CID 78814709

IUPAC5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline
SMILESCCOc1cc2c(cc1OCC)CN(c1ccc([N+](=O)[O-])c3cnccc13)CC2
InChIInChI=1S/C22H23N3O4/c1-3-28-21-11-15-8-10-24(14-16(15)12-22(21)29-4-2)19-5-6-20(25(26)27)18-13-23-9-7-17(18)19/h5-7,9,11-13H,3-4,8,10,14H2,1-2H3
InChIKeyHVLFRDKJGQHTLN-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.50
Rot. Bonds6

About 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline

5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline (PubChem CID 78814709) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline
PubChem CID78814709
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline
SMILESCCOc1cc2c(cc1OCC)CN(c1ccc([N+](=O)[O-])c3cnccc13)CC2
InChIInChI=1S/C22H23N3O4/c1-3-28-21-11-15-8-10-24(14-16(15)12-22(21)29-4-2)19-5-6-20(25(26)27)18-13-23-9-7-17(18)19/h5-7,9,11-13H,3-4,8,10,14H2,1-2H3
InChIKeyHVLFRDKJGQHTLN-UHFFFAOYSA-N
XLogP4.50
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate
CID 133387201
(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012963
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
6-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-sulfonamide
CID 9024283
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine
CID 133374886
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline?
The IUPAC name of 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline (CID 78814709) is 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline.
What is the SMILES notation for 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline?
The canonical SMILES for 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline is CCOc1cc2c(cc1OCC)CN(c1ccc([N+](=O)[O-])c3cnccc13)CC2.
What is the InChIKey of 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline?
The InChIKey is HVLFRDKJGQHTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-28-21-11-15-8-10-24(14-16(15)12-22(21)29-4-2)19-5-6-20(25(26)27)18-13-23-9-7-17(18)19/h5-7,9,11-13H,3-4,8,10,14H2,1-2H3.
What are the key properties of 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline?
5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline has a molecular weight of 393.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline is sourced from PubChem (CID 78814709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).