methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate

C16H19BrN2O2 — CID 106541889

IUPACmethyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C16H19BrN2O2/c1-21-15(20)8-3-2-4-10-18-16-13-6-5-7-14(17)12(13)9-11-19-16/h5-7,9,11H,2-4,8,10H2,1H3,(H,18,19)
InChIKeyAMOZJVXENACWCE-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.14
Rot. Bonds7

About methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate

methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate (PubChem CID 106541889) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
PubChem CID106541889
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Namemethyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C16H19BrN2O2/c1-21-15(20)8-3-2-4-10-18-16-13-6-5-7-14(17)12(13)9-11-19-16/h5-7,9,11H,2-4,8,10H2,1H3,(H,18,19)
InChIKeyAMOZJVXENACWCE-UHFFFAOYSA-N
XLogP4.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
methyl 6-[(3-bromo-4-methyl-2-pyridinyl)amino]hexanoate
CID 106878486
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
methyl 6-[(3-fluoro-2-pyridinyl)amino]hexanoate
CID 62734562
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid
CID 106536504
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
methyl 6-(phthalazin-1-ylamino)hexanoate
CID 60631363

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate (CID 106541889) is methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate is COC(=O)CCCCCNc1nccc2c(Br)cccc12.
What is the InChIKey of methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate?
The InChIKey is AMOZJVXENACWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-21-15(20)8-3-2-4-10-18-16-13-6-5-7-14(17)12(13)9-11-19-16/h5-7,9,11H,2-4,8,10H2,1H3,(H,18,19).
What are the key properties of methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate?
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate has a molecular weight of 351.24 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate is sourced from PubChem (CID 106541889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).