5-[(5-bromoisoquinolin-1-yl)amino]pentanamide

C14H16BrN3O — CID 106238554

IUPAC5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
SMILESNC(=O)CCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H16BrN3O/c15-12-5-3-4-11-10(12)7-9-18-14(11)17-8-2-1-6-13(16)19/h3-5,7,9H,1-2,6,8H2,(H2,16,19)(H,17,18)
InChIKeyVOAJRHDEEWLYFY-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.06
Rot. Bonds6

About 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide

5-[(5-bromoisoquinolin-1-yl)amino]pentanamide (PubChem CID 106238554) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide.

Molecular Properties

Compound Name5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
PubChem CID106238554
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
SMILESNC(=O)CCCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H16BrN3O/c15-12-5-3-4-11-10(12)7-9-18-14(11)17-8-2-1-6-13(16)19/h3-5,7,9H,1-2,6,8H2,(H2,16,19)(H,17,18)
InChIKeyVOAJRHDEEWLYFY-UHFFFAOYSA-N
XLogP3.06
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
2-[(5-bromoisoquinolin-1-yl)amino]propanamide
CID 106537590
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide
CID 106337975

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide?
The IUPAC name of 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide (CID 106238554) is 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide.
What is the SMILES notation for 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide?
The canonical SMILES for 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide is NC(=O)CCCCNc1nccc2c(Br)cccc12.
What is the InChIKey of 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide?
The InChIKey is VOAJRHDEEWLYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-12-5-3-4-11-10(12)7-9-18-14(11)17-8-2-1-6-13(16)19/h3-5,7,9H,1-2,6,8H2,(H2,16,19)(H,17,18).
What are the key properties of 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide?
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide has a molecular weight of 322.21 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoisoquinolin-1-yl)amino]pentanamide is sourced from PubChem (CID 106238554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).