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

C29H26N4O5 — CID 1364847

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(-c3ccccc3OC)c(=O)c2c1
InChIInChI=1S/C29H26N4O5/c1-18-26(29(36)33(31(18)2)19-10-6-5-7-11-19)30-17-23-21-15-14-20(37-3)16-22(21)27(34)32(28(23)35)24-12-8-9-13-25(24)38-4/h5-17,35H,1-4H3/b30-17+
InChIKeyZRAISPMDVPFJGY-OCSSWDANSA-N
MW510.55 g/mol
LogP4.26
Rot. Bonds6

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

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one (PubChem CID 1364847) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
PubChem CID1364847
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(-c3ccccc3OC)c(=O)c2c1
InChIInChI=1S/C29H26N4O5/c1-18-26(29(36)33(31(18)2)19-10-6-5-7-11-19)30-17-23-21-15-14-20(37-3)16-22(21)27(34)32(28(23)35)24-12-8-9-13-25(24)38-4/h5-17,35H,1-4H3/b30-17+
InChIKeyZRAISPMDVPFJGY-OCSSWDANSA-N
XLogP4.26
TPSA99.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one (CID 1364847) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)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-(2-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one is COc1ccc2c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(O)n(-c3ccccc3OC)c(=O)c2c1.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one?
The InChIKey is ZRAISPMDVPFJGY-OCSSWDANSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-18-26(29(36)33(31(18)2)19-10-6-5-7-11-19)30-17-23-21-15-14-20(37-3)16-22(21)27(34)32(28(23)35)24-12-8-9-13-25(24)38-4/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-(2-methoxyphenyl)isoquinolin-1-one?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one has a molecular weight of 510.55 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 1364847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).