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
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C4COC4)c3)ccc2cn1
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
MW466.55 g/mol
LogP5.13
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 466.55 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 Weight466.55 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
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C4COC4)c3)ccc2cn1
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
XLogP5.13
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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 COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(C4COC4)c3)ccc2cn1.
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 466.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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).