N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine

C26H23N5O — CID 73389017

IUPACN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cccnc3)ccc2cn1
InChIInChI=1S/C26H23N5O/c1-17-28-16-24(31(17)2)19-8-9-23(25(12-19)32-3)30-26-13-22-11-18(6-7-21(22)15-29-26)20-5-4-10-27-14-20/h4-16H,1-3H3,(H,29,30)
InChIKeyNJQJASPATMIFDV-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.76
Rot. Bonds5

About N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine

N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine (PubChem CID 73389017) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine
PubChem CID73389017
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC NameN-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cccnc3)ccc2cn1
InChIInChI=1S/C26H23N5O/c1-17-28-16-24(31(17)2)19-8-9-23(25(12-19)32-3)30-26-13-22-11-18(6-7-21(22)15-29-26)20-5-4-10-27-14-20/h4-16H,1-3H3,(H,29,30)
InChIKeyNJQJASPATMIFDV-UHFFFAOYSA-N
XLogP5.76
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.76
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-pyridin-3-ylisoquinolin-3-amine?
The IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine (CID 73389017) is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine.
What is the SMILES notation for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine?
The canonical SMILES for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cccnc3)ccc2cn1.
What is the InChIKey of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine?
The InChIKey is NJQJASPATMIFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-17-28-16-24(31(17)2)19-8-9-23(25(12-19)32-3)30-26-13-22-11-18(6-7-21(22)15-29-26)20-5-4-10-27-14-20/h4-16H,1-3H3,(H,29,30).
What are the key properties of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine?
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-pyridin-3-ylisoquinolin-3-amine has a molecular weight of 421.50 g/mol, XLogP of 5.76, 5 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-pyridin-3-ylisoquinolin-3-amine is sourced from PubChem (CID 73389017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).