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

C29H30N4O3 — CID 135875725

IUPAC3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C29H30N4O3/c1-36-24-12-9-22(10-13-24)31-23-11-14-25-26(17-23)27(29(35)32-28(25)34)18-30-21-7-5-20(6-8-21)19-33-15-3-2-4-16-33/h5-14,17-18,31H,2-4,15-16,19H2,1H3,(H2,32,34,35)/b30-18+
InChIKeyTZZBQADITOWEMF-UXHLAJHPSA-N
MW482.58 g/mol
LogP5.72
Rot. Bonds7

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

3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875725) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875725
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C29H30N4O3/c1-36-24-12-9-22(10-13-24)31-23-11-14-25-26(17-23)27(29(35)32-28(25)34)18-30-21-7-5-20(6-8-21)19-33-15-3-2-4-16-33/h5-14,17-18,31H,2-4,15-16,19H2,1H3,(H2,32,34,35)/b30-18+
InChIKeyTZZBQADITOWEMF-UXHLAJHPSA-N
XLogP5.72
TPSA89.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.72
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 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875725) is 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is COc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1.
What is the InChIKey of 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is TZZBQADITOWEMF-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-36-24-12-9-22(10-13-24)31-23-11-14-25-26(17-23)27(29(35)32-28(25)34)18-30-21-7-5-20(6-8-21)19-33-15-3-2-4-16-33/h5-14,17-18,31H,2-4,15-16,19H2,1H3,(H2,32,34,35)/b30-18+.
What are the key properties of 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 482.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(4-methoxyanilino)-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).