7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline

C18H18N2O4 — CID 87387360

IUPAC7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline
SMILESCOc1ccc(C2=C([N+](=O)[O-])c3ccc(OC)cc3CN2C)cc1
InChIInChI=1S/C18H18N2O4/c1-19-11-13-10-15(24-3)8-9-16(13)18(20(21)22)17(19)12-4-6-14(23-2)7-5-12/h4-10H,11H2,1-3H3
InChIKeyMTFBBSWERQIUHF-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.25
Rot. Bonds4

About 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline

7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline (PubChem CID 87387360) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline
PubChem CID87387360
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline
SMILESCOc1ccc(C2=C([N+](=O)[O-])c3ccc(OC)cc3CN2C)cc1
InChIInChI=1S/C18H18N2O4/c1-19-11-13-10-15(24-3)8-9-16(13)18(20(21)22)17(19)12-4-6-14(23-2)7-5-12/h4-10H,11H2,1-3H3
InChIKeyMTFBBSWERQIUHF-UHFFFAOYSA-N
XLogP3.25
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.25
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
7-methoxy-2-methyl-4-phenyl-1H-isoquinoline
CID 11601267
3-methoxy-6,9-dimethyl-7H-benzo[d][2]benzazepin-5-one
CID 167573270
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2,5-bis(4-methoxyphenyl)-1-methyl-3-nitropyrrole
CID 10640739
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
5-methoxy-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 22594208
5-methoxy-N-methyl-2,3-dihydroinden-1-imine oxide
CID 11030624
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline (CID 87387360) is 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline is COc1ccc(C2=C([N+](=O)[O-])c3ccc(OC)cc3CN2C)cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline?
The InChIKey is MTFBBSWERQIUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-19-11-13-10-15(24-3)8-9-16(13)18(20(21)22)17(19)12-4-6-14(23-2)7-5-12/h4-10H,11H2,1-3H3.
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline?
7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline has a molecular weight of 326.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-methoxyphenyl)-2-methyl-4-nitro-1H-isoquinoline is sourced from PubChem (CID 87387360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).