7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline

C24H22N2O4 — CID 127041461

IUPAC7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline
SMILESCOc1ccc(C2=Cc3ccc(OC)cc3C(C[N+](=O)[O-])N2c2ccccc2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-20-11-8-17(9-12-20)23-14-18-10-13-21(30-2)15-22(18)24(16-25(27)28)26(23)19-6-4-3-5-7-19/h3-15,24H,16H2,1-2H3
InChIKeyUENAYHAFSABETL-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.04
Rot. Bonds6

About 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline

7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline (PubChem CID 127041461) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline.

Molecular Properties

Compound Name7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline
PubChem CID127041461
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline
SMILESCOc1ccc(C2=Cc3ccc(OC)cc3C(C[N+](=O)[O-])N2c2ccccc2)cc1
InChIInChI=1S/C24H22N2O4/c1-29-20-11-8-17(9-12-20)23-14-18-10-13-21(30-2)15-22(18)24(16-25(27)28)26(23)19-6-4-3-5-7-19/h3-15,24H,16H2,1-2H3
InChIKeyUENAYHAFSABETL-UHFFFAOYSA-N
XLogP5.04
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.04
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

1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
CID 127038794
1-[7-fluoro-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
CID 127041136
1-[2-(4-chlorophenyl)-7-fluoro-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]-3-hydroxybutan-2-one
CID 127041449
2-[2-(4-methoxyphenyl)-3-phenyl-1H-isoquinolin-1-yl]pentan-3-one
CID 138973338
4-(nitromethyl)-2,3-diphenyl-4H-quinazoline
CID 135070641
1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one
CID 53301447
(2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one
CID 139231235
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
2-(furan-2-yl)-4-(nitromethyl)-3-phenyl-4H-quinazoline
CID 135070380
(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline
CID 92856475
4-anilino-2-(2,5-dimethoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 2879675
N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide
CID 10871411

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline?
The IUPAC name of 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline (CID 127041461) is 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline.
What is the SMILES notation for 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline?
The canonical SMILES for 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline is COc1ccc(C2=Cc3ccc(OC)cc3C(C[N+](=O)[O-])N2c2ccccc2)cc1.
What is the InChIKey of 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline?
The InChIKey is UENAYHAFSABETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-20-11-8-17(9-12-20)23-14-18-10-13-21(30-2)15-22(18)24(16-25(27)28)26(23)19-6-4-3-5-7-19/h3-15,24H,16H2,1-2H3.
What are the key properties of 7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline?
7-methoxy-3-(4-methoxyphenyl)-1-(nitromethyl)-2-phenyl-1H-isoquinoline has a molecular weight of 402.45 g/mol, XLogP of 5.04, 6 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)-1-(nitromethyl)-2-phenyl-1H-isoquinoline is sourced from PubChem (CID 127041461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).