N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine

C24H22N6O — CID 73386871

IUPACN-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESCOc1cc(-c2cncn2C)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1
InChIInChI=1S/C24H22N6O/c1-29-15-25-13-22(29)16-7-8-21(23(9-16)31-3)28-24-10-20-17(11-26-24)5-4-6-19(20)18-12-27-30(2)14-18/h4-15H,1-3H3,(H,26,28)
InChIKeyODTPBANZPZOQPW-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.79
Rot. Bonds5

About N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine

N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 73386871) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID73386871
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC NameN-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESCOc1cc(-c2cncn2C)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1
InChIInChI=1S/C24H22N6O/c1-29-15-25-13-22(29)16-7-8-21(23(9-16)31-3)28-24-10-20-17(11-26-24)5-4-6-19(20)18-12-27-30(2)14-18/h4-15H,1-3H3,(H,26,28)
InChIKeyODTPBANZPZOQPW-UHFFFAOYSA-N
XLogP4.79
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine (CID 73386871) is N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine is COc1cc(-c2cncn2C)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1.
What is the InChIKey of N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is ODTPBANZPZOQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-29-15-25-13-22(29)16-7-8-21(23(9-16)31-3)28-24-10-20-17(11-26-24)5-4-6-19(20)18-12-27-30(2)14-18/h4-15H,1-3H3,(H,26,28).
What are the key properties of N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 410.48 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(3-methylimidazol-4-yl)phenyl]-5-(1-methylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 73386871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).