6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine

C29H32N6O3 — CID 73388607

IUPAC6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine
SMILESCOCCn1cc(-c2ccc3cnc(Nc4ccc(-c5cnc(C)n5CCOC)cc4OC)cc3c2)cn1
InChIInChI=1S/C29H32N6O3/c1-20-30-18-27(35(20)10-12-37-3)22-7-8-26(28(14-22)38-4)33-29-15-24-13-21(5-6-23(24)16-31-29)25-17-32-34(19-25)9-11-36-2/h5-8,13-19H,9-12H2,1-4H3,(H,31,33)
InChIKeyGJUVEFLVWIUCMN-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.32
Rot. Bonds11

About 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine

6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine (PubChem CID 73388607) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine
PubChem CID73388607
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine
SMILESCOCCn1cc(-c2ccc3cnc(Nc4ccc(-c5cnc(C)n5CCOC)cc4OC)cc3c2)cn1
InChIInChI=1S/C29H32N6O3/c1-20-30-18-27(35(20)10-12-37-3)22-7-8-26(28(14-22)38-4)33-29-15-24-13-21(5-6-23(24)16-31-29)25-17-32-34(19-25)9-11-36-2/h5-8,13-19H,9-12H2,1-4H3,(H,31,33)
InChIKeyGJUVEFLVWIUCMN-UHFFFAOYSA-N
XLogP5.32
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine?
The IUPAC name of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine (CID 73388607) is 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine is COCCn1cc(-c2ccc3cnc(Nc4ccc(-c5cnc(C)n5CCOC)cc4OC)cc3c2)cn1.
What is the InChIKey of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine?
The InChIKey is GJUVEFLVWIUCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20-30-18-27(35(20)10-12-37-3)22-7-8-26(28(14-22)38-4)33-29-15-24-13-21(5-6-23(24)16-31-29)25-17-32-34(19-25)9-11-36-2/h5-8,13-19H,9-12H2,1-4H3,(H,31,33).
What are the key properties of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine?
6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine has a molecular weight of 512.61 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]isoquinolin-3-amine is sourced from PubChem (CID 73388607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).