4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one

C26H26N4O3 — CID 135875751

IUPAC4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one
SMILESCOc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN(C)C)cc4)c3c2)cc1
InChIInChI=1S/C26H26N4O3/c1-30(2)16-17-4-6-18(7-5-17)27-15-24-23-14-20(10-13-22(23)25(31)29-26(24)32)28-19-8-11-21(33-3)12-9-19/h4-15,28H,16H2,1-3H3,(H2,29,31,32)/b27-15+
InChIKeyJTCBURHNLYEXMT-JFLMPSFJSA-N
MW442.52 g/mol
LogP4.80
Rot. Bonds7

About 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one

4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one (PubChem CID 135875751) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one
PubChem CID135875751
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one
SMILESCOc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN(C)C)cc4)c3c2)cc1
InChIInChI=1S/C26H26N4O3/c1-30(2)16-17-4-6-18(7-5-17)27-15-24-23-14-20(10-13-22(23)25(31)29-26(24)32)28-19-8-11-21(33-3)12-9-19/h4-15,28H,16H2,1-3H3,(H2,29,31,32)/b27-15+
InChIKeyJTCBURHNLYEXMT-JFLMPSFJSA-N
XLogP4.80
TPSA89.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one?
The IUPAC name of 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one (CID 135875751) is 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one is COc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN(C)C)cc4)c3c2)cc1.
What is the InChIKey of 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one?
The InChIKey is JTCBURHNLYEXMT-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-30(2)16-17-4-6-18(7-5-17)27-15-24-23-14-20(10-13-22(23)25(31)29-26(24)32)28-19-8-11-21(33-3)12-9-19/h4-15,28H,16H2,1-3H3,(H2,29,31,32)/b27-15+.
What are the key properties of 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one?
4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one has a molecular weight of 442.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-6-(4-methoxyanilino)-2H-isoquinolin-1-one is sourced from PubChem (CID 135875751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).