7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

C24H24N2O4 — CID 42598722

IUPAC7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2
InChIInChI=1S/C24H24N2O4/c1-29-20-12-11-18-13-14-25(15-16-30-19-7-3-2-4-8-19)24(22(18)17-20)21-9-5-6-10-23(21)26(27)28/h2-12,17,24H,13-16H2,1H3
InChIKeyDGQBLGACOTVHMG-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.63
Rot. Bonds7

About 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline

7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 42598722) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID42598722
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2
InChIInChI=1S/C24H24N2O4/c1-29-20-12-11-18-13-14-25(15-16-30-19-7-3-2-4-8-19)24(22(18)17-20)21-9-5-6-10-23(21)26(27)28/h2-12,17,24H,13-16H2,1H3
InChIKeyDGQBLGACOTVHMG-UHFFFAOYSA-N
XLogP4.63
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline (CID 42598722) is 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])N(CCOc1ccccc1)CC2.
What is the InChIKey of 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is DGQBLGACOTVHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-29-20-12-11-18-13-14-25(15-16-30-19-7-3-2-4-8-19)24(22(18)17-20)21-9-5-6-10-23(21)26(27)28/h2-12,17,24H,13-16H2,1H3.
What are the key properties of 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline?
7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 404.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-(2-nitrophenyl)-2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 42598722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).