(7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate

C25H23NO5 — CID 44559400

IUPAC(7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate
SMILESCOc1c(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc2c1C(C)NCC2
InChIInChI=1S/C25H23NO5/c1-16-21-19(13-14-26-16)15-20(30-24(27)17-9-5-3-6-10-17)22(23(21)29-2)31-25(28)18-11-7-4-8-12-18/h3-12,15-16,26H,13-14H2,1-2H3
InChIKeyIPTFATDHZCSHQR-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.34
Rot. Bonds5

About (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate

(7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate (PubChem CID 44559400) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate.

Molecular Properties

Compound Name(7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate
PubChem CID44559400
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name(7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate
SMILESCOc1c(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc2c1C(C)NCC2
InChIInChI=1S/C25H23NO5/c1-16-21-19(13-14-26-16)15-20(30-24(27)17-9-5-3-6-10-17)22(23(21)29-2)31-25(28)18-11-7-4-8-12-18/h3-12,15-16,26H,13-14H2,1-2H3
InChIKeyIPTFATDHZCSHQR-UHFFFAOYSA-N
XLogP4.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate?
The IUPAC name of (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate (CID 44559400) is (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate.
What is the SMILES notation for (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate?
The canonical SMILES for (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate is COc1c(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc2c1C(C)NCC2.
What is the InChIKey of (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate?
The InChIKey is IPTFATDHZCSHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-16-21-19(13-14-26-16)15-20(30-24(27)17-9-5-3-6-10-17)22(23(21)29-2)31-25(28)18-11-7-4-8-12-18/h3-12,15-16,26H,13-14H2,1-2H3.
What are the key properties of (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate?
(7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate has a molecular weight of 417.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzoyloxy-8-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl) benzoate is sourced from PubChem (CID 44559400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).