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

C29H30N4O2 — CID 135875720

IUPAC3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCc1ccccc1Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1
InChIInChI=1S/C29H30N4O2/c1-20-7-3-4-8-27(20)31-23-13-14-24-25(17-23)26(29(35)32-28(24)34)18-30-22-11-9-21(10-12-22)19-33-15-5-2-6-16-33/h3-4,7-14,17-18,31H,2,5-6,15-16,19H2,1H3,(H2,32,34,35)/b30-18+
InChIKeyCCEHHQVKKQHJHB-UXHLAJHPSA-N
MW466.59 g/mol
LogP6.02
Rot. Bonds6

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

3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875720) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875720
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCc1ccccc1Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1
InChIInChI=1S/C29H30N4O2/c1-20-7-3-4-8-27(20)31-23-13-14-24-25(17-23)26(29(35)32-28(24)34)18-30-22-11-9-21(10-12-22)19-33-15-5-2-6-16-33/h3-4,7-14,17-18,31H,2,5-6,15-16,19H2,1H3,(H2,32,34,35)/b30-18+
InChIKeyCCEHHQVKKQHJHB-UXHLAJHPSA-N
XLogP6.02
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.02
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 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875720) is 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is Cc1ccccc1Nc1ccc2c(=O)[nH]c(O)c(/C=N/c3ccc(CN4CCCCC4)cc3)c2c1.
What is the InChIKey of 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is CCEHHQVKKQHJHB-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-20-7-3-4-8-27(20)31-23-13-14-24-25(17-23)26(29(35)32-28(24)34)18-30-22-11-9-21(10-12-22)19-33-15-5-2-6-16-33/h3-4,7-14,17-18,31H,2,5-6,15-16,19H2,1H3,(H2,32,34,35)/b30-18+.
What are the key properties of 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 466.59 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(2-methylanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).