2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H22N2O4 — CID 120517760

IUPAC2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(C(=O)NCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1C
InChIInChI=1S/C21H22N2O4/c1-13-7-8-16(9-14(13)2)20(25)22-11-19(24)23-12-17-6-4-3-5-15(17)10-18(23)21(26)27/h3-9,18H,10-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyXNDFYSXLDGPEFR-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.07
Rot. Bonds4

About 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120517760) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID120517760
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc(C(=O)NCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1C
InChIInChI=1S/C21H22N2O4/c1-13-7-8-16(9-14(13)2)20(25)22-11-19(24)23-12-17-6-4-3-5-15(17)10-18(23)21(26)27/h3-9,18H,10-12H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyXNDFYSXLDGPEFR-UHFFFAOYSA-N
XLogP2.07
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(4-benzamidobutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196199
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739
(3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895581
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43825951
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120517760) is 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc(C(=O)NCC(=O)N2Cc3ccccc3CC2C(=O)O)cc1C.
What is the InChIKey of 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XNDFYSXLDGPEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-7-8-16(9-14(13)2)20(25)22-11-19(24)23-12-17-6-4-3-5-15(17)10-18(23)21(26)27/h3-9,18H,10-12H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylbenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120517760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).