(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone

C31H25NO4 — CID 44601958

IUPAC(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone
SMILESCOc1cc2cnc(-c3ccccc3)c(C(=O)c3ccc(OCc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C31H25NO4/c1-34-27-17-24-19-32-30(22-11-7-4-8-12-22)29(26(24)18-28(27)35-2)31(33)23-13-15-25(16-14-23)36-20-21-9-5-3-6-10-21/h3-19H,20H2,1-2H3
InChIKeyILJGFMOBTRANBX-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.73
Rot. Bonds8

About (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone

(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone (PubChem CID 44601958) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone
PubChem CID44601958
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone
SMILESCOc1cc2cnc(-c3ccccc3)c(C(=O)c3ccc(OCc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C31H25NO4/c1-34-27-17-24-19-32-30(22-11-7-4-8-12-22)29(26(24)18-28(27)35-2)31(33)23-13-15-25(16-14-23)36-20-21-9-5-3-6-10-21/h3-19H,20H2,1-2H3
InChIKeyILJGFMOBTRANBX-UHFFFAOYSA-N
XLogP6.73
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone?
The IUPAC name of (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone (CID 44601958) is (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone?
The canonical SMILES for (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone is COc1cc2cnc(-c3ccccc3)c(C(=O)c3ccc(OCc4ccccc4)cc3)c2cc1OC.
What is the InChIKey of (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone?
The InChIKey is ILJGFMOBTRANBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c1-34-27-17-24-19-32-30(22-11-7-4-8-12-22)29(26(24)18-28(27)35-2)31(33)23-13-15-25(16-14-23)36-20-21-9-5-3-6-10-21/h3-19H,20H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone?
(6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone has a molecular weight of 475.54 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3-phenylisoquinolin-4-yl)-(4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 44601958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).