1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

C23H28N2O6 — CID 3549910

IUPAC1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N2O6/c1-4-5-6-23(26)24-12-11-16-13-21(29-2)22(30-3)14-19(16)20(24)15-31-18-9-7-17(8-10-18)25(27)28/h7-10,13-14,20H,4-6,11-12,15H2,1-3H3
InChIKeyAMLCIYMNAJEWFO-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.31
Rot. Bonds9

About 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one

1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (PubChem CID 3549910) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
PubChem CID3549910
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N2O6/c1-4-5-6-23(26)24-12-11-16-13-21(29-2)22(30-3)14-19(16)20(24)15-31-18-9-7-17(8-10-18)25(27)28/h7-10,13-14,20H,4-6,11-12,15H2,1-3H3
InChIKeyAMLCIYMNAJEWFO-UHFFFAOYSA-N
XLogP4.31
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The IUPAC name of 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one (CID 3549910) is 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The canonical SMILES for 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is CCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
The InChIKey is AMLCIYMNAJEWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-4-5-6-23(26)24-12-11-16-13-21(29-2)22(30-3)14-19(16)20(24)15-31-18-9-7-17(8-10-18)25(27)28/h7-10,13-14,20H,4-6,11-12,15H2,1-3H3.
What are the key properties of 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one?
1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one has a molecular weight of 428.49 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one is sourced from PubChem (CID 3549910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).