2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C22H23NO5 — CID 120689229

IUPAC2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1ccc(C(=O)CCCC(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1
InChIInChI=1S/C22H23NO5/c1-28-17-11-9-15(10-12-17)20(24)7-4-8-21(25)23-13-16-5-2-3-6-18(16)19(14-23)22(26)27/h2-3,5-6,9-12,19H,4,7-8,13-14H2,1H3,(H,26,27)
InChIKeyYLUJITHIEWFXJR-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.26
Rot. Bonds7

About 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120689229) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120689229
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1ccc(C(=O)CCCC(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1
InChIInChI=1S/C22H23NO5/c1-28-17-11-9-15(10-12-17)20(24)7-4-8-21(25)23-13-16-5-2-3-6-18(16)19(14-23)22(26)27/h2-3,5-6,9-12,19H,4,7-8,13-14H2,1H3,(H,26,27)
InChIKeyYLUJITHIEWFXJR-UHFFFAOYSA-N
XLogP3.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689256
(3S)-1-[5-(4-methoxyphenyl)-5-oxopentanoyl]piperidine-3-carboxylic acid
CID 120684511
1-(4-methoxyphenyl)-5-(2-phenylmorpholin-4-yl)pentane-1,5-dione
CID 110308920
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179
2-(4-methoxy-3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689236
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360
2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260999
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-[4-[5-(4-methoxyphenyl)-5-oxopentanoyl]morpholin-2-yl]acetic acid
CID 120687850
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
CID 110354349
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120689229) is 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is COc1ccc(C(=O)CCCC(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is YLUJITHIEWFXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-28-17-11-9-15(10-12-17)20(24)7-4-8-21(25)23-13-16-5-2-3-6-18(16)19(14-23)22(26)27/h2-3,5-6,9-12,19H,4,7-8,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 381.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120689229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).