6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C28H27ClN4O2 — CID 135875733

IUPAC6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C28H27ClN4O2/c29-20-6-10-22(11-7-20)31-23-12-13-24-25(16-23)26(28(35)32-27(24)34)17-30-21-8-4-19(5-9-21)18-33-14-2-1-3-15-33/h4-13,16-17,31H,1-3,14-15,18H2,(H2,32,34,35)/b30-17+
InChIKeyLEXVDSTYLMQRFN-OCSSWDANSA-N
MW487.00 g/mol
LogP6.37
Rot. Bonds6

About 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875733) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875733
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Name6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccc(Cl)cc3)ccc12
InChIInChI=1S/C28H27ClN4O2/c29-20-6-10-22(11-7-20)31-23-12-13-24-25(16-23)26(28(35)32-27(24)34)17-30-21-8-4-19(5-9-21)18-33-14-2-1-3-15-33/h4-13,16-17,31H,1-3,14-15,18H2,(H2,32,34,35)/b30-17+
InChIKeyLEXVDSTYLMQRFN-OCSSWDANSA-N
XLogP6.37
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875733) is 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccc(Cl)cc3)ccc12.
What is the InChIKey of 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is LEXVDSTYLMQRFN-OCSSWDANSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c29-20-6-10-22(11-7-20)31-23-12-13-24-25(16-23)26(28(35)32-27(24)34)17-30-21-8-4-19(5-9-21)18-33-14-2-1-3-15-33/h4-13,16-17,31H,1-3,14-15,18H2,(H2,32,34,35)/b30-17+.
What are the key properties of 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 487.00 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloroanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).