1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C29H32N6O3 — CID 73389513

IUPAC1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOCc1ncc(-c2ccc(Nc3cc4cc(-c5cnn(CC(C)(C)O)c5)ccc4cn3)c(OC)c2)n1C
InChIInChI=1S/C29H32N6O3/c1-29(2,36)18-35-16-23(14-32-35)19-6-7-21-13-30-27(12-22(21)10-19)33-24-9-8-20(11-26(24)38-5)25-15-31-28(17-37-4)34(25)3/h6-16,36H,17-18H2,1-5H3,(H,30,33)
InChIKeyMTBHBIIHUHBTMI-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.17
Rot. Bonds9

About 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 73389513) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID73389513
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOCc1ncc(-c2ccc(Nc3cc4cc(-c5cnn(CC(C)(C)O)c5)ccc4cn3)c(OC)c2)n1C
InChIInChI=1S/C29H32N6O3/c1-29(2,36)18-35-16-23(14-32-35)19-6-7-21-13-30-27(12-22(21)10-19)33-24-9-8-20(11-26(24)38-5)25-15-31-28(17-37-4)34(25)3/h6-16,36H,17-18H2,1-5H3,(H,30,33)
InChIKeyMTBHBIIHUHBTMI-UHFFFAOYSA-N
XLogP5.17
TPSA99.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 73389513) is 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COCc1ncc(-c2ccc(Nc3cc4cc(-c5cnn(CC(C)(C)O)c5)ccc4cn3)c(OC)c2)n1C.
What is the InChIKey of 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is MTBHBIIHUHBTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-29(2,36)18-35-16-23(14-32-35)19-6-7-21-13-30-27(12-22(21)10-19)33-24-9-8-20(11-26(24)38-5)25-15-31-28(17-37-4)34(25)3/h6-16,36H,17-18H2,1-5H3,(H,30,33).
What are the key properties of 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 512.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-methoxy-4-[2-(methoxymethyl)-3-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 73389513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).