4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

C14H17ClN2O3 — CID 122021791

IUPAC4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C14H17ClN2O3/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(20)16-7-2-5-13(18)19/h1,3-4H,2,5-9H2,(H,16,20)(H,18,19)
InChIKeyWYNVRTJDXOBBQM-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.27
Rot. Bonds4

About 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (PubChem CID 122021791) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
PubChem CID122021791
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C14H17ClN2O3/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(20)16-7-2-5-13(18)19/h1,3-4H,2,5-9H2,(H,16,20)(H,18,19)
InChIKeyWYNVRTJDXOBBQM-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
4-(5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonylamino)butanoic acid
CID 122023007
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279794
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
CID 122022780
4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid
CID 114523943
8-chloro-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 136547243
3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017871

Frequently Asked Questions

What is the IUPAC name of 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (CID 122021791) is 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)N1CCc2cccc(Cl)c2C1.
What is the InChIKey of 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The InChIKey is WYNVRTJDXOBBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-12-4-1-3-10-6-8-17(9-11(10)12)14(20)16-7-2-5-13(18)19/h1,3-4H,2,5-9H2,(H,16,20)(H,18,19).
What are the key properties of 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122021791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).