2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H24N2O4 — CID 119212862

IUPAC2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)NCCCCCC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C18H24N2O4/c1-13(21)19-11-6-2-3-9-16(22)20-12-10-14-7-4-5-8-15(14)17(20)18(23)24/h4-5,7-8,17H,2-3,6,9-12H2,1H3,(H,19,21)(H,23,24)
InChIKeyHJDVHNRCEYTUDR-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.89
Rot. Bonds7

About 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212862) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212862
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(=O)NCCCCCC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C18H24N2O4/c1-13(21)19-11-6-2-3-9-16(22)20-12-10-14-7-4-5-8-15(14)17(20)18(23)24/h4-5,7-8,17H,2-3,6,9-12H2,1H3,(H,19,21)(H,23,24)
InChIKeyHJDVHNRCEYTUDR-UHFFFAOYSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62274870
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
(1S)-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 94547374
N-[3-oxo-3-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 110354331
2-(4-thiophen-2-ylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212513
2-(3-phenylmethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212572
2-[3-(2-methoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212944
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120520980
2-[2-(2-methoxyphenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212714
2-[3-(2,4-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212794
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138
2-(2-pyrimidin-5-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 136552852

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212862) is 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(=O)NCCCCCC(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is HJDVHNRCEYTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13(21)19-11-6-2-3-9-16(22)20-12-10-14-7-4-5-8-15(14)17(20)18(23)24/h4-5,7-8,17H,2-3,6,9-12H2,1H3,(H,19,21)(H,23,24).
What are the key properties of 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetamidohexanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).