3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one

C27H26N4O2 — CID 135939779

IUPAC3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccccc5)cc34)cc2)CC1
InChIInChI=1S/C27H26N4O2/c1-30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-18-25-24-17-20(19-5-3-2-4-6-19)7-12-23(24)26(32)29-27(25)33/h2-12,17-18H,13-16H2,1H3,(H2,29,32,33)/b28-18+
InChIKeyQVLNLYIRYDQVTQ-MTDXEUNCSA-N
MW438.53 g/mol
LogP4.40
Rot. Bonds4

About 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one

3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one (PubChem CID 135939779) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one
PubChem CID135939779
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccccc5)cc34)cc2)CC1
InChIInChI=1S/C27H26N4O2/c1-30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-18-25-24-17-20(19-5-3-2-4-6-19)7-12-23(24)26(32)29-27(25)33/h2-12,17-18H,13-16H2,1H3,(H2,29,32,33)/b28-18+
InChIKeyQVLNLYIRYDQVTQ-MTDXEUNCSA-N
XLogP4.40
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one (CID 135939779) is 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(-c5ccccc5)cc34)cc2)CC1.
What is the InChIKey of 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one?
The InChIKey is QVLNLYIRYDQVTQ-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-30-13-15-31(16-14-30)22-10-8-21(9-11-22)28-18-25-24-17-20(19-5-3-2-4-6-19)7-12-23(24)26(32)29-27(25)33/h2-12,17-18H,13-16H2,1H3,(H2,29,32,33)/b28-18+.
What are the key properties of 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one?
3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one has a molecular weight of 438.53 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-6-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 135939779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).