3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one

C22H20N4O2 — CID 166213815

IUPAC3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/Cc3cncn3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H20N4O2/c1-15-7-9-16(10-8-15)26-21(27)19-6-4-3-5-18(19)20(22(26)28)13-23-11-17-12-24-14-25(17)2/h3-10,12-14,28H,11H2,1-2H3/b23-13+
InChIKeySDQAKTGUJWEXGF-YDZHTSKRSA-N
MW372.43 g/mol
LogP3.36
Rot. Bonds4

About 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one

3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one (PubChem CID 166213815) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one
PubChem CID166213815
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(-n2c(O)c(/C=N/Cc3cncn3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H20N4O2/c1-15-7-9-16(10-8-15)26-21(27)19-6-4-3-5-18(19)20(22(26)28)13-23-11-17-12-24-14-25(17)2/h3-10,12-14,28H,11H2,1-2H3/b23-13+
InChIKeySDQAKTGUJWEXGF-YDZHTSKRSA-N
XLogP3.36
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

WO2022070068, Example 4
CID 163200361
2-[2-(1-Methyl-4-phenyl-1H-imidazol-2-yl)ethyl]-4(3h)-quinazolinone
CID 136147462
WO2022070068, Example 11
CID 163200368
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]benzamide
CID 9677330
Biphenyl-2-yl-[1-(3H-imidazol-4-ylmethyl)-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-methanone
CID 10716401
12-Benzoyl-4-phenyl-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 11111444
9-Benzoyl-2-(2-fluorophenyl)-7,8,9,10-tetrahydro-imidazo[1,2-c]pyrido[3,4-e] pyrimidin-5(6H)-one
CID 11760888
N-benzyl-N-[2-(diethylamino)ethyl]-4-imidazol-1-ylbenzamide
CID 14664354
N-[2-(Diethylamino)ethyl]-4-(1H-imidazol-1-yl)-N-(1naphthalenyl)benzamide
CID 14664362
N-(1-benzylpiperidin-4-yl)-4-imidazol-1-ylbenzamide
CID 14664367
4-Imidazol-1-yl-N-(4-phenyl-piperazin-2-ylmethyl)-benzamide
CID 14998848
N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)benzamide
CID 15293018

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one (CID 166213815) is 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one is Cc1ccc(-n2c(O)c(/C=N/Cc3cncn3C)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is SDQAKTGUJWEXGF-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-15-7-9-16(10-8-15)26-21(27)19-6-4-3-5-18(19)20(22(26)28)13-23-11-17-12-24-14-25(17)2/h3-10,12-14,28H,11H2,1-2H3/b23-13+.
What are the key properties of 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one?
3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 372.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-methylimidazol-4-yl)methyliminomethyl]-2-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 166213815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).