4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one

C29H26N4O4 — CID 1366015

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(-c3ccc(C)cc3)c(=O)c2c1
InChIInChI=1S/C29H26N4O4/c1-18-10-12-20(13-11-18)32-27(34)24-16-22(37-4)14-15-23(24)25(28(32)35)17-30-26-19(2)31(3)33(29(26)36)21-8-6-5-7-9-21/h5-17,35H,1-4H3/b30-17+
InChIKeyNTZYDNQDNCTHRD-OCSSWDANSA-N
MW494.55 g/mol
LogP4.56
Rot. Bonds5

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one (PubChem CID 1366015) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one
PubChem CID1366015
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(-c3ccc(C)cc3)c(=O)c2c1
InChIInChI=1S/C29H26N4O4/c1-18-10-12-20(13-11-18)32-27(34)24-16-22(37-4)14-15-23(24)25(28(32)35)17-30-26-19(2)31(3)33(29(26)36)21-8-6-5-7-9-21/h5-17,35H,1-4H3/b30-17+
InChIKeyNTZYDNQDNCTHRD-OCSSWDANSA-N
XLogP4.56
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one (CID 1366015) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one is COc1ccc2c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(-c3ccc(C)cc3)c(=O)c2c1.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one?
The InChIKey is NTZYDNQDNCTHRD-OCSSWDANSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-18-10-12-20(13-11-18)32-27(34)24-16-22(37-4)14-15-23(24)25(28(32)35)17-30-26-19(2)31(3)33(29(26)36)21-8-6-5-7-9-21/h5-17,35H,1-4H3/b30-17+.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one has a molecular weight of 494.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 1366015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).