6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid

C25H26N2O7 — CID 22048386

IUPAC6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)=CN(C(=O)c1cccc(OCC(=O)N3CCCC3)c1)C2
InChIInChI=1S/C25H26N2O7/c1-32-21-11-17-13-27(14-20(25(30)31)19(17)12-22(21)33-2)24(29)16-6-5-7-18(10-16)34-15-23(28)26-8-3-4-9-26/h5-7,10-12,14H,3-4,8-9,13,15H2,1-2H3,(H,30,31)
InChIKeyGTQBVNZRZNIFBF-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.79
Rot. Bonds7

About 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid

6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid (PubChem CID 22048386) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid
PubChem CID22048386
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)=CN(C(=O)c1cccc(OCC(=O)N3CCCC3)c1)C2
InChIInChI=1S/C25H26N2O7/c1-32-21-11-17-13-27(14-20(25(30)31)19(17)12-22(21)33-2)24(29)16-6-5-7-18(10-16)34-15-23(28)26-8-3-4-9-26/h5-7,10-12,14H,3-4,8-9,13,15H2,1-2H3,(H,30,31)
InChIKeyGTQBVNZRZNIFBF-UHFFFAOYSA-N
XLogP2.79
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
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CID 119182562
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide
CID 146084564
2-(4-bromophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 38046701
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
1-piperidin-1-yl-2-[3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)phenoxy]ethanone
CID 72916286
2-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138806078

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid (CID 22048386) is 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid is COc1cc2c(cc1OC)C(C(=O)O)=CN(C(=O)c1cccc(OCC(=O)N3CCCC3)c1)C2.
What is the InChIKey of 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid?
The InChIKey is GTQBVNZRZNIFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-32-21-11-17-13-27(14-20(25(30)31)19(17)12-22(21)33-2)24(29)16-6-5-7-18(10-16)34-15-23(28)26-8-3-4-9-26/h5-7,10-12,14H,3-4,8-9,13,15H2,1-2H3,(H,30,31).
What are the key properties of 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid?
6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid has a molecular weight of 466.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoyl]-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 22048386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).