6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid

C22H21NO6 — CID 11372839

IUPAC6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C22H21NO6/c1-12(2)29-14-7-5-6-13(8-14)21(24)20-16-10-19(28-4)18(27-3)9-15(16)17(11-23-20)22(25)26/h5-12H,1-4H3,(H,25,26)
InChIKeyNMYOQKDOSNPEIR-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.97
Rot. Bonds7

About 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid

6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid (PubChem CID 11372839) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
PubChem CID11372839
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC
InChIInChI=1S/C22H21NO6/c1-12(2)29-14-7-5-6-13(8-14)21(24)20-16-10-19(28-4)18(27-3)9-15(16)17(11-23-20)22(25)26/h5-12H,1-4H3,(H,25,26)
InChIKeyNMYOQKDOSNPEIR-UHFFFAOYSA-N
XLogP3.97
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid (CID 11372839) is 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
The InChIKey is NMYOQKDOSNPEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-12(2)29-14-7-5-6-13(8-14)21(24)20-16-10-19(28-4)18(27-3)9-15(16)17(11-23-20)22(25)26/h5-12H,1-4H3,(H,25,26).
What are the key properties of 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 11372839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).