N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine

C25H22N4 — CID 71131344

IUPACN-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine
SMILESCc1ccc(Nc2nccc3ccccc23)cc1-c1ncc(C2=CCCC=C2)[nH]1
InChIInChI=1S/C25H22N4/c1-17-11-12-20(28-24-21-10-6-5-7-18(21)13-14-26-24)15-22(17)25-27-16-23(29-25)19-8-3-2-4-9-19/h3,5-16H,2,4H2,1H3,(H,26,28)(H,27,29)
InChIKeyFEPSXUBINBGXLQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.41
Rot. Bonds4

About N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine

N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine (PubChem CID 71131344) has the molecular formula C25H22N4 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine
PubChem CID71131344
Molecular FormulaC25H22N4
Molecular Weight378.48 g/mol
Exact Mass378.18
IUPAC NameN-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine
SMILESCc1ccc(Nc2nccc3ccccc23)cc1-c1ncc(C2=CCCC=C2)[nH]1
InChIInChI=1S/C25H22N4/c1-17-11-12-20(28-24-21-10-6-5-7-18(21)13-14-26-24)15-22(17)25-27-16-23(29-25)19-8-3-2-4-9-19/h3,5-16H,2,4H2,1H3,(H,26,28)(H,27,29)
InChIKeyFEPSXUBINBGXLQ-UHFFFAOYSA-N
XLogP6.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine?
The IUPAC name of N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine (CID 71131344) is N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine.
What is the SMILES notation for N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine?
The canonical SMILES for N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine is Cc1ccc(Nc2nccc3ccccc23)cc1-c1ncc(C2=CCCC=C2)[nH]1.
What is the InChIKey of N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine?
The InChIKey is FEPSXUBINBGXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4/c1-17-11-12-20(28-24-21-10-6-5-7-18(21)13-14-26-24)15-22(17)25-27-16-23(29-25)19-8-3-2-4-9-19/h3,5-16H,2,4H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine?
N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine has a molecular weight of 378.48 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyclohexa-1,5-dien-1-yl-1H-imidazol-2-yl)-4-methylphenyl]isoquinolin-1-amine is sourced from PubChem (CID 71131344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).