N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine

C27H26N6O2 — CID 73388608

IUPACN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine
SMILESCC1=NC=C(N1C)C2=CC(=C(C=C2)NC3=NC=C4C=CC(=CC4=C3)C5=CN(N=C5)C6COC6)OC
InChIInChI=1S/C27H26N6O2/c1-17-28-13-25(32(17)2)19-6-7-24(26(9-19)34-3)31-27-10-21-8-18(4-5-20(21)11-29-27)22-12-30-33(14-22)23-15-35-16-23/h4-14,23H,15-16H2,1-3H3,(H,29,31)
InChIKeyQWLNKOQNIMMUSB-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.60
Rot. Bonds6

About N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine

N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 73388608) has the molecular formula C27H26N6O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine
PubChem CID73388608
Molecular FormulaC27H26N6O2
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine
SMILESCC1=NC=C(N1C)C2=CC(=C(C=C2)NC3=NC=C4C=CC(=CC4=C3)C5=CN(N=C5)C6COC6)OC
InChIInChI=1S/C27H26N6O2/c1-17-28-13-25(32(17)2)19-6-7-24(26(9-19)34-3)31-27-10-21-8-18(4-5-20(21)11-29-27)22-12-30-33(14-22)23-15-35-16-23/h4-14,23H,15-16H2,1-3H3,(H,29,31)
InChIKeyQWLNKOQNIMMUSB-UHFFFAOYSA-N
XLogP3.60
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity709

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine?
The IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine (CID 73388608) is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine is CC1=NC=C(N1C)C2=CC(=C(C=C2)NC3=NC=C4C=CC(=CC4=C3)C5=CN(N=C5)C6COC6)OC.
What is the InChIKey of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine?
The InChIKey is QWLNKOQNIMMUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-17-28-13-25(32(17)2)19-6-7-24(26(9-19)34-3)31-27-10-21-8-18(4-5-20(21)11-29-27)22-12-30-33(14-22)23-15-35-16-23/h4-14,23H,15-16H2,1-3H3,(H,29,31).
What are the key properties of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine?
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 466.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-(oxetan-3-yl)pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 73388608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).