8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine

C16H22N4 — CID 103138139

IUPAC8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine
SMILESCN1CCCC(N(C)c2ccc(N)c3ccncc23)C1
InChIInChI=1S/C16H22N4/c1-19-9-3-4-12(11-19)20(2)16-6-5-15(17)13-7-8-18-10-14(13)16/h5-8,10,12H,3-4,9,11,17H2,1-2H3
InChIKeyVSZHGVJMZIMKFB-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.35
Rot. Bonds2

About 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine

8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine (PubChem CID 103138139) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine
PubChem CID103138139
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine
SMILESCN1CCCC(N(C)c2ccc(N)c3ccncc23)C1
InChIInChI=1S/C16H22N4/c1-19-9-3-4-12(11-19)20(2)16-6-5-15(17)13-7-8-18-10-14(13)16/h5-8,10,12H,3-4,9,11,17H2,1-2H3
InChIKeyVSZHGVJMZIMKFB-UHFFFAOYSA-N
XLogP2.35
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine?
The IUPAC name of 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine (CID 103138139) is 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine?
The canonical SMILES for 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine is CN1CCCC(N(C)c2ccc(N)c3ccncc23)C1.
What is the InChIKey of 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine?
The InChIKey is VSZHGVJMZIMKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-19-9-3-4-12(11-19)20(2)16-6-5-15(17)13-7-8-18-10-14(13)16/h5-8,10,12H,3-4,9,11,17H2,1-2H3.
What are the key properties of 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine?
8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine has a molecular weight of 270.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-methyl-8-N-(1-methylpiperidin-3-yl)isoquinoline-5,8-diamine is sourced from PubChem (CID 103138139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).