6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid

C24H25NO7 — CID 11166544

IUPAC6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)c3cccc(OC(C)C)c3)ncc(C(=O)O)c2cc1OCCCO
InChIInChI=1S/C24H25NO7/c1-14(2)32-16-7-4-6-15(10-16)23(27)22-18-12-20(30-3)21(31-9-5-8-26)11-17(18)19(13-25-22)24(28)29/h4,6-7,10-14,26H,5,8-9H2,1-3H3,(H,28,29)
InChIKeyNXNDUMUJDQMNJZ-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.72
Rot. Bonds10

About 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid

6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid (PubChem CID 11166544) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
PubChem CID11166544
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)c3cccc(OC(C)C)c3)ncc(C(=O)O)c2cc1OCCCO
InChIInChI=1S/C24H25NO7/c1-14(2)32-16-7-4-6-15(10-16)23(27)22-18-12-20(30-3)21(31-9-5-8-26)11-17(18)19(13-25-22)24(28)29/h4,6-7,10-14,26H,5,8-9H2,1-3H3,(H,28,29)
InChIKeyNXNDUMUJDQMNJZ-UHFFFAOYSA-N
XLogP3.72
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-hydroxyethoxy)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11326961
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 22048418
1-[3-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86595629
6,7-dimethoxy-1-[3-[2-oxo-2-(1-phenylethylamino)ethoxy]benzoyl]isoquinoline-4-carboxylic acid
CID 11432279
6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid;ethyl 6,7-dimethoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylate;methane;sulfane
CID 159787544
6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
N-[[6,7-dimethoxy-1-(3-propan-2-yloxybenzoyl)isoquinolin-4-yl]methyl]-2-pyridin-3-ylacetamide
CID 11329502
1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11200490
6-methoxy-1-(3-methoxybenzoyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinoline-4-carbaldehyde
CID 21034888
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboximidamide;1,1,1-trifluoroethane
CID 142966475

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
The IUPAC name of 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid (CID 11166544) is 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid is COc1cc2c(C(=O)c3cccc(OC(C)C)c3)ncc(C(=O)O)c2cc1OCCCO.
What is the InChIKey of 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
The InChIKey is NXNDUMUJDQMNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-14(2)32-16-7-4-6-15(10-16)23(27)22-18-12-20(30-3)21(31-9-5-8-26)11-17(18)19(13-25-22)24(28)29/h4,6-7,10-14,26H,5,8-9H2,1-3H3,(H,28,29).
What are the key properties of 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid?
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 11166544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).