N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine

C28H24ClN5O — CID 24788599

IUPACN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(N4CCOCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H24ClN5O/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-35-15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
InChIKeyJSYOFULTRNYMKK-UHFFFAOYSA-N
MW481.99 g/mol
LogP6.53
Rot. Bonds5

About N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine (PubChem CID 24788599) has the molecular formula C28H24ClN5O and a molecular weight of 481.99 g/mol. Its IUPAC name is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine
PubChem CID24788599
Molecular FormulaC28H24ClN5O
Molecular Weight481.99 g/mol
Exact Mass481.17
IUPAC NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(N4CCOCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C28H24ClN5O/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-35-15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
InChIKeyJSYOFULTRNYMKK-UHFFFAOYSA-N
XLogP6.53
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine?
The IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine (CID 24788599) is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine.
What is the SMILES notation for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine?
The canonical SMILES for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(N4CCOCC4)ccc23)cc1-c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine?
The InChIKey is JSYOFULTRNYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-35-15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33).
What are the key properties of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine?
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine has a molecular weight of 481.99 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-6-morpholin-4-ylisoquinolin-1-amine is sourced from PubChem (CID 24788599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).