1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

C21H19NO6 — CID 22048361

IUPAC1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCCOc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C21H19NO6/c1-4-28-13-7-5-6-12(8-13)20(23)19-15-10-18(27-3)17(26-2)9-14(15)16(11-22-19)21(24)25/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyQGCVZSQOARNTOU-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.58
Rot. Bonds7

About 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid

1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 22048361) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID22048361
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCCOc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C21H19NO6/c1-4-28-13-7-5-6-12(8-13)20(23)19-15-10-18(27-3)17(26-2)9-14(15)16(11-22-19)21(24)25/h5-11H,4H2,1-3H3,(H,24,25)
InChIKeyQGCVZSQOARNTOU-UHFFFAOYSA-N
XLogP3.58
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid (CID 22048361) is 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is CCOc1cccc(C(=O)c2ncc(C(=O)O)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is QGCVZSQOARNTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-4-28-13-7-5-6-12(8-13)20(23)19-15-10-18(27-3)17(26-2)9-14(15)16(11-22-19)21(24)25/h5-11H,4H2,1-3H3,(H,24,25).
What are the key properties of 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid?
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 381.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 22048361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).