6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine

C27H30N6 — CID 166786868

IUPAC6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)c1ccnc(CC2CCNCC2)c1
InChIInChI=1S/C27H30N6/c1-18(21-8-11-29-25(14-21)12-20-6-9-28-10-7-20)32-27-15-24-13-22(4-5-23(24)16-31-27)26-17-30-19(2)33(26)3/h4-5,8,11,13-17,20,28H,1,6-7,9-10,12H2,2-3H3,(H,31,32)
InChIKeyPQZTZQABEZKHML-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.96
Rot. Bonds6

About 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine

6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (PubChem CID 166786868) has the molecular formula C27H30N6 and a molecular weight of 438.58 g/mol. Its IUPAC name is 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
PubChem CID166786868
Molecular FormulaC27H30N6
Molecular Weight438.58 g/mol
Exact Mass438.25
IUPAC Name6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)c1ccnc(CC2CCNCC2)c1
InChIInChI=1S/C27H30N6/c1-18(21-8-11-29-25(14-21)12-20-6-9-28-10-7-20)32-27-15-24-13-22(4-5-23(24)16-31-27)26-17-30-19(2)33(26)3/h4-5,8,11,13-17,20,28H,1,6-7,9-10,12H2,2-3H3,(H,31,32)
InChIKeyPQZTZQABEZKHML-UHFFFAOYSA-N
XLogP4.96
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (CID 166786868) is 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)c1ccnc(CC2CCNCC2)c1.
What is the InChIKey of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The InChIKey is PQZTZQABEZKHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6/c1-18(21-8-11-29-25(14-21)12-20-6-9-28-10-7-20)32-27-15-24-13-22(4-5-23(24)16-31-27)26-17-30-19(2)33(26)3/h4-5,8,11,13-17,20,28H,1,6-7,9-10,12H2,2-3H3,(H,31,32).
What are the key properties of 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine has a molecular weight of 438.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166786868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).