5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline

C24H20N2O5 — CID 15696656

IUPAC5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline
SMILESCOc1cc(OCc2ccccc2)c2c(-c3ccccc3[N+](=O)[O-])nccc2c1OC
InChIInChI=1S/C24H20N2O5/c1-29-21-14-20(31-15-16-8-4-3-5-9-16)22-18(24(21)30-2)12-13-25-23(22)17-10-6-7-11-19(17)26(27)28/h3-14H,15H2,1-2H3
InChIKeyZATKXWBVUKEDHK-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.41
Rot. Bonds7

About 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline

5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline (PubChem CID 15696656) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline.

Molecular Properties

Compound Name5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline
PubChem CID15696656
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline
SMILESCOc1cc(OCc2ccccc2)c2c(-c3ccccc3[N+](=O)[O-])nccc2c1OC
InChIInChI=1S/C24H20N2O5/c1-29-21-14-20(31-15-16-8-4-3-5-9-16)22-18(24(21)30-2)12-13-25-23(22)17-10-6-7-11-19(17)26(27)28/h3-14H,15H2,1-2H3
InChIKeyZATKXWBVUKEDHK-UHFFFAOYSA-N
XLogP5.41
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.41
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

6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
CID 10781241
1-chloro-5,6-dimethoxy-8-nitroisoquinoline
CID 82571494
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
11-methoxy-12-nitro-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 50908785
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153
1-ethyl-2-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)imidazole
CID 110535624
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
6-methoxy-4-methyl-8-nitro-5-(2-phenylethoxy)quinoline
CID 571384
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
1,2-dimethoxy-4-nitronaphthalene
CID 12579212

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline?
The IUPAC name of 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline (CID 15696656) is 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline.
What is the SMILES notation for 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline?
The canonical SMILES for 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline is COc1cc(OCc2ccccc2)c2c(-c3ccccc3[N+](=O)[O-])nccc2c1OC.
What is the InChIKey of 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline?
The InChIKey is ZATKXWBVUKEDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-29-21-14-20(31-15-16-8-4-3-5-9-16)22-18(24(21)30-2)12-13-25-23(22)17-10-6-7-11-19(17)26(27)28/h3-14H,15H2,1-2H3.
What are the key properties of 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline?
5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline has a molecular weight of 416.43 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-(2-nitrophenyl)-8-phenylmethoxyisoquinoline is sourced from PubChem (CID 15696656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).