1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine

C15H21N3O — CID 106127613

IUPAC1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
SMILESCOc1ccc2ccnc(NCCCC(C)N)c2c1
InChIInChI=1S/C15H21N3O/c1-11(16)4-3-8-17-15-14-10-13(19-2)6-5-12(14)7-9-18-15/h5-7,9-11H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyKZVCUACLWMGLLK-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.78
Rot. Bonds6

About 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine

1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine (PubChem CID 106127613) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
PubChem CID106127613
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
SMILESCOc1ccc2ccnc(NCCCC(C)N)c2c1
InChIInChI=1S/C15H21N3O/c1-11(16)4-3-8-17-15-14-10-13(19-2)6-5-12(14)7-9-18-15/h5-7,9-11H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyKZVCUACLWMGLLK-UHFFFAOYSA-N
XLogP2.78
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
1-[2-[(7-methoxyisoquinolin-1-yl)amino]ethylamino]propan-2-ol
CID 106541080
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
4-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106543464
N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
CID 106306394
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
N-(2-methoxyethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106541048
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
7-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539651
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
7-methoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]isoquinolin-1-amine
CID 106539056
2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 106540646

Frequently Asked Questions

What is the IUPAC name of 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine?
The IUPAC name of 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine (CID 106127613) is 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine.
What is the SMILES notation for 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine?
The canonical SMILES for 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine is COc1ccc2ccnc(NCCCC(C)N)c2c1.
What is the InChIKey of 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine?
The InChIKey is KZVCUACLWMGLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(16)4-3-8-17-15-14-10-13(19-2)6-5-12(14)7-9-18-15/h5-7,9-11H,3-4,8,16H2,1-2H3,(H,17,18).
What are the key properties of 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine?
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine has a molecular weight of 259.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine is sourced from PubChem (CID 106127613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).