N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine

C27H29N5 — CID 166787118

IUPACN-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnc4n3CCNC4)ccc2cn1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C27H29N5/c1-18(2)12-20-4-6-21(7-5-20)19(3)31-26-14-24-13-22(8-9-23(24)15-29-26)25-16-30-27-17-28-10-11-32(25)27/h4-9,13-16,18,28H,3,10-12,17H2,1-2H3,(H,29,31)
InChIKeyXJWPIVCLXPVGGK-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.48
Rot. Bonds6

About N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine

N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine (PubChem CID 166787118) has the molecular formula C27H29N5 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine
PubChem CID166787118
Molecular FormulaC27H29N5
Molecular Weight423.56 g/mol
Exact Mass423.24
IUPAC NameN-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnc4n3CCNC4)ccc2cn1)c1ccc(CC(C)C)cc1
InChIInChI=1S/C27H29N5/c1-18(2)12-20-4-6-21(7-5-20)19(3)31-26-14-24-13-22(8-9-23(24)15-29-26)25-16-30-27-17-28-10-11-32(25)27/h4-9,13-16,18,28H,3,10-12,17H2,1-2H3,(H,29,31)
InChIKeyXJWPIVCLXPVGGK-UHFFFAOYSA-N
XLogP5.48
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine (CID 166787118) is N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnc4n3CCNC4)ccc2cn1)c1ccc(CC(C)C)cc1.
What is the InChIKey of N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine?
The InChIKey is XJWPIVCLXPVGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5/c1-18(2)12-20-4-6-21(7-5-20)19(3)31-26-14-24-13-22(8-9-23(24)15-29-26)25-16-30-27-17-28-10-11-32(25)27/h4-9,13-16,18,28H,3,10-12,17H2,1-2H3,(H,29,31).
What are the key properties of N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine?
N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine has a molecular weight of 423.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methylpropyl)phenyl]ethenyl]-6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-amine is sourced from PubChem (CID 166787118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).