4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

C15H19BrN2O3 — CID 122022945

IUPAC4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESCc1cc(Br)cc2c1CN(C(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C15H19BrN2O3/c1-10-7-12(16)8-11-4-6-18(9-13(10)11)15(21)17-5-2-3-14(19)20/h7-8H,2-6,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyCYQBKFKRHJFELP-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.69
Rot. Bonds4

About 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid

4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (PubChem CID 122022945) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
PubChem CID122022945
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
SMILESCc1cc(Br)cc2c1CN(C(=O)NCCCC(=O)O)CC2
InChIInChI=1S/C15H19BrN2O3/c1-10-7-12(16)8-11-4-6-18(9-13(10)11)15(21)17-5-2-3-14(19)20/h7-8H,2-6,9H2,1H3,(H,17,21)(H,19,20)
InChIKeyCYQBKFKRHJFELP-UHFFFAOYSA-N
XLogP2.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122017991
4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021791
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
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
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
CID 120552663
4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]butanoic acid
CID 122022714
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822744
1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 166198152
4-[[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021551
4-[(4-ethyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122022705

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid (CID 122022945) is 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is Cc1cc(Br)cc2c1CN(C(=O)NCCCC(=O)O)CC2.
What is the InChIKey of 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
The InChIKey is CYQBKFKRHJFELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-7-12(16)8-11-4-6-18(9-13(10)11)15(21)17-5-2-3-14(19)20/h7-8H,2-6,9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid?
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid has a molecular weight of 355.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).