(3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H27NO5 — CID 666215

IUPAC(3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OCC
InChIInChI=1S/C22H27NO5/c1-5-27-18-8-7-16(12-21(18)28-6-2)22(24)23-10-9-15-11-19(25-3)20(26-4)13-17(15)14-23/h7-8,11-13H,5-6,9-10,14H2,1-4H3
InChIKeyXPBJGEREBJIIRG-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.70
Rot. Bonds7

About (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 666215) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID666215
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OCC
InChIInChI=1S/C22H27NO5/c1-5-27-18-8-7-16(12-21(18)28-6-2)22(24)23-10-9-15-11-19(25-3)20(26-4)13-17(15)14-23/h7-8,11-13H,5-6,9-10,14H2,1-4H3
InChIKeyXPBJGEREBJIIRG-UHFFFAOYSA-N
XLogP3.70
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 666215) is (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is XPBJGEREBJIIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-27-18-8-7-16(12-21(18)28-6-2)22(24)23-10-9-15-11-19(25-3)20(26-4)13-17(15)14-23/h7-8,11-13H,5-6,9-10,14H2,1-4H3.
What are the key properties of (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 385.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 666215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).