3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

C14H17BrN2O3 — CID 122018001

IUPAC3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESCC1c2cccc(Br)c2CCN1C(=O)NCCC(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-10-3-2-4-12(15)11(10)6-8-17(9)14(20)16-7-5-13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyPMIIOBMORVWFAV-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.55
Rot. Bonds3

About 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (PubChem CID 122018001) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
PubChem CID122018001
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESCC1c2cccc(Br)c2CCN1C(=O)NCCC(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-10-3-2-4-12(15)11(10)6-8-17(9)14(20)16-7-5-13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyPMIIOBMORVWFAV-UHFFFAOYSA-N
XLogP2.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (CID 122018001) is 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is CC1c2cccc(Br)c2CCN1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The InChIKey is PMIIOBMORVWFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-10-3-2-4-12(15)11(10)6-8-17(9)14(20)16-7-5-13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid has a molecular weight of 341.21 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).