2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C19H24N2O4 — CID 119212952

IUPAC2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(NC(=O)C1CCCC1)C(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C19H24N2O4/c1-12(20-17(22)14-7-2-3-8-14)18(23)21-11-10-13-6-4-5-9-15(13)16(21)19(24)25/h4-6,9,12,14,16H,2-3,7-8,10-11H2,1H3,(H,20,22)(H,24,25)
InChIKeyWBQRWDGALUZWRX-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.89
Rot. Bonds4

About 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 119212952) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID119212952
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(NC(=O)C1CCCC1)C(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C19H24N2O4/c1-12(20-17(22)14-7-2-3-8-14)18(23)21-11-10-13-6-4-5-9-15(13)16(21)19(24)25/h4-6,9,12,14,16H,2-3,7-8,10-11H2,1H3,(H,20,22)(H,24,25)
InChIKeyWBQRWDGALUZWRX-UHFFFAOYSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501
2-(1-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067131
2-(1-ethylsulfonylpiperidine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212681
2-[(3S)-piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 81133703
2-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212817
2-(1,1-dioxothiane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521012
(1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 90040801
2-[2-(3-acetylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119213044
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
N-[(2S)-1-[(2R)-2-methylpiperidin-1-yl]-1-oxopropan-2-yl]-1,3-dihydroisoindole-2-carboxamide
CID 95612434
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)cyclopentanecarboxamide
CID 42702289
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 119212952) is 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(NC(=O)C1CCCC1)C(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is WBQRWDGALUZWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12(20-17(22)14-7-2-3-8-14)18(23)21-11-10-13-6-4-5-9-15(13)16(21)19(24)25/h4-6,9,12,14,16H,2-3,7-8,10-11H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentanecarbonylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 119212952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).