[3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate

C26H23NO5 — CID 10884478

IUPAC[3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN=C2C(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C26H23NO5/c1-17(28)32-21-10-6-9-20(13-21)26(29)25-22-15-23(30-2)24(14-19(22)11-12-27-25)31-16-18-7-4-3-5-8-18/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyHKYFUBFUCXQBNV-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.43
Rot. Bonds7

About [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate

[3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate (PubChem CID 10884478) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate
PubChem CID10884478
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name[3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate
SMILESCOc1cc2c(cc1OCc1ccccc1)CCN=C2C(=O)c1cccc(OC(C)=O)c1
InChIInChI=1S/C26H23NO5/c1-17(28)32-21-10-6-9-20(13-21)26(29)25-22-15-23(30-2)24(14-19(22)11-12-27-25)31-16-18-7-4-3-5-8-18/h3-10,13-15H,11-12,16H2,1-2H3
InChIKeyHKYFUBFUCXQBNV-UHFFFAOYSA-N
XLogP4.43
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
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 [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate?
The IUPAC name of [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate (CID 10884478) is [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate.
What is the SMILES notation for [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate?
The canonical SMILES for [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate is COc1cc2c(cc1OCc1ccccc1)CCN=C2C(=O)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate?
The InChIKey is HKYFUBFUCXQBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-17(28)32-21-10-6-9-20(13-21)26(29)25-22-15-23(30-2)24(14-19(22)11-12-27-25)31-16-18-7-4-3-5-8-18/h3-10,13-15H,11-12,16H2,1-2H3.
What are the key properties of [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate?
[3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate has a molecular weight of 429.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonyl)phenyl] acetate is sourced from PubChem (CID 10884478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).