1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid

C23H17NO6 — CID 11200490

IUPAC1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(-c4ccco4)c3)c2cc1OC
InChIInChI=1S/C23H17NO6/c1-28-19-10-15-16(11-20(19)29-2)21(24-12-17(15)23(26)27)22(25)14-6-3-5-13(9-14)18-7-4-8-30-18/h3-12H,1-2H3,(H,26,27)
InChIKeyHBCMKCCUKFLAPY-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.44
Rot. Bonds6

About 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid

1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 11200490) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID11200490
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1cc2c(C(=O)O)cnc(C(=O)c3cccc(-c4ccco4)c3)c2cc1OC
InChIInChI=1S/C23H17NO6/c1-28-19-10-15-16(11-20(19)29-2)21(24-12-17(15)23(26)27)22(25)14-6-3-5-13(9-14)18-7-4-8-30-18/h3-12H,1-2H3,(H,26,27)
InChIKeyHBCMKCCUKFLAPY-UHFFFAOYSA-N
XLogP4.44
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-hydroxyethoxy)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 11326961
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-(1-amino-3-methyl-1-oxobutan-2-yl)oxybenzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid
CID 22048418
6-(3-hydroxypropoxy)-7-methoxy-1-(3-propan-2-yloxybenzoyl)isoquinoline-4-carboxylic acid
CID 11166544
4-(furan-2-yl)-2-methoxybenzoic acid
CID 53224787
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
1-(3-ethoxybenzoyl)-6,7-dimethoxyisoquinoline-4-carboxamide;hydrochloride
CID 131725821
3-(furan-2-yl)benzoate
CID 7023055
1-(3-ethoxybenzoyl)-6,7-dimethoxy-N'-methylisoquinoline-4-carboximidamide
CID 21034858
[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate
CID 87225986

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid (CID 11200490) is 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid is COc1cc2c(C(=O)O)cnc(C(=O)c3cccc(-c4ccco4)c3)c2cc1OC.
What is the InChIKey of 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is HBCMKCCUKFLAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO6/c1-28-19-10-15-16(11-20(19)29-2)21(24-12-17(15)23(26)27)22(25)14-6-3-5-13(9-14)18-7-4-8-30-18/h3-12H,1-2H3,(H,26,27).
What are the key properties of 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid?
1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 403.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)benzoyl]-6,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 11200490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).