6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine

C15H17N5O — CID 106538773

IUPAC6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
SMILESCOc1ccc2c(NCCCc3ncn[nH]3)nccc2c1
InChIInChI=1S/C15H17N5O/c1-21-12-4-5-13-11(9-12)6-8-17-15(13)16-7-2-3-14-18-10-19-20-14/h4-6,8-10H,2-3,7H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyAUUKQYKEAYIYAI-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.41
Rot. Bonds6

About 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine

6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine (PubChem CID 106538773) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
PubChem CID106538773
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
SMILESCOc1ccc2c(NCCCc3ncn[nH]3)nccc2c1
InChIInChI=1S/C15H17N5O/c1-21-12-4-5-13-11(9-12)6-8-17-15(13)16-7-2-3-14-18-10-19-20-14/h4-6,8-10H,2-3,7H2,1H3,(H,16,17)(H,18,19,20)
InChIKeyAUUKQYKEAYIYAI-UHFFFAOYSA-N
XLogP2.41
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine with MolForge

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Related Compounds

N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
CID 106538289
6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 106195121
N-cyclopropyl-N'-(6-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540512
N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
CID 106542673
6-methoxy-N-(3-pyrazol-1-ylpropyl)isoquinolin-1-amine
CID 106539434
1-[(6-methoxyisoquinolin-1-yl)amino]pentan-3-ol
CID 106539773
6-methoxy-N-(2-pyrrolidin-1-ylethyl)isoquinolin-1-amine
CID 106538439
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]isoquinolin-7-ol
CID 106538776
6-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinolin-1-amine
CID 106539948
6-methoxy-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]isoquinolin-1-amine
CID 106541129
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine?
The IUPAC name of 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine (CID 106538773) is 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine.
What is the SMILES notation for 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine?
The canonical SMILES for 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine is COc1ccc2c(NCCCc3ncn[nH]3)nccc2c1.
What is the InChIKey of 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine?
The InChIKey is AUUKQYKEAYIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-21-12-4-5-13-11(9-12)6-8-17-15(13)16-7-2-3-14-18-10-19-20-14/h4-6,8-10H,2-3,7H2,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine?
6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine has a molecular weight of 283.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine is sourced from PubChem (CID 106538773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).