4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline

C21H21N3O4 — CID 133436232

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline
SMILESCOc1cc2c(cc1OC)CN(c1cc(C)nc3c([N+](=O)[O-])cccc13)CC2
InChIInChI=1S/C21H21N3O4/c1-13-9-18(16-5-4-6-17(24(25)26)21(16)22-13)23-8-7-14-10-19(27-2)20(28-3)11-15(14)12-23/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyWEBRHBBUAHRTHX-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.03
Rot. Bonds4

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline (PubChem CID 133436232) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline
PubChem CID133436232
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline
SMILESCOc1cc2c(cc1OC)CN(c1cc(C)nc3c([N+](=O)[O-])cccc13)CC2
InChIInChI=1S/C21H21N3O4/c1-13-9-18(16-5-4-6-17(24(25)26)21(16)22-13)23-8-7-14-10-19(27-2)20(28-3)11-15(14)12-23/h4-6,9-11H,7-8,12H2,1-3H3
InChIKeyWEBRHBBUAHRTHX-UHFFFAOYSA-N
XLogP4.03
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.03
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

methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
2,2-dimethyl-4-(2-methyl-8-nitroquinolin-4-yl)morpholine
CID 133436658
N-(2-methoxyphenyl)-1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxamide
CID 133436640
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
CID 133436464
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052514
2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109
2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline
CID 133436964
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline (CID 133436232) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline is COc1cc2c(cc1OC)CN(c1cc(C)nc3c([N+](=O)[O-])cccc13)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline?
The InChIKey is WEBRHBBUAHRTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-9-18(16-5-4-6-17(24(25)26)21(16)22-13)23-8-7-14-10-19(27-2)20(28-3)11-15(14)12-23/h4-6,9-11H,7-8,12H2,1-3H3.
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline has a molecular weight of 379.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-8-nitroquinoline is sourced from PubChem (CID 133436232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).