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

C28H28N4O2 — CID 135875719

IUPAC6-anilino-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(Nc3ccccc3)ccc12
InChIInChI=1S/C28H28N4O2/c33-27-24-14-13-23(30-22-7-3-1-4-8-22)17-25(24)26(28(34)31-27)18-29-21-11-9-20(10-12-21)19-32-15-5-2-6-16-32/h1,3-4,7-14,17-18,30H,2,5-6,15-16,19H2,(H2,31,33,34)/b29-18+
InChIKeyBTNYAVHRRLFRRU-RDRPBHBLSA-N
MW452.56 g/mol
LogP5.71
Rot. Bonds6

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

6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875719) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875719
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name6-anilino-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(Nc3ccccc3)ccc12
InChIInChI=1S/C28H28N4O2/c33-27-24-14-13-23(30-22-7-3-1-4-8-22)17-25(24)26(28(34)31-27)18-29-21-11-9-20(10-12-21)19-32-15-5-2-6-16-32/h1,3-4,7-14,17-18,30H,2,5-6,15-16,19H2,(H2,31,33,34)/b29-18+
InChIKeyBTNYAVHRRLFRRU-RDRPBHBLSA-N
XLogP5.71
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.71
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-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875719) is 6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-anilino-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(Nc3ccccc3)ccc12.
What is the InChIKey of 6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is BTNYAVHRRLFRRU-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-27-24-14-13-23(30-22-7-3-1-4-8-22)17-25(24)26(28(34)31-27)18-29-21-11-9-20(10-12-21)19-32-15-5-2-6-16-32/h1,3-4,7-14,17-18,30H,2,5-6,15-16,19H2,(H2,31,33,34)/b29-18+.
What are the key properties of 6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 452.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).