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

C30H30N4O3 — CID 135875729

IUPAC6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)c1
InChIInChI=1S/C30H30N4O3/c1-20(35)22-6-5-7-24(16-22)32-25-12-13-26-27(17-25)28(30(37)33-29(26)36)18-31-23-10-8-21(9-11-23)19-34-14-3-2-4-15-34/h5-13,16-18,32H,2-4,14-15,19H2,1H3,(H2,33,36,37)/b31-18+
InChIKeyQPBWZTIFRSWFKU-FDAWAROLSA-N
MW494.60 g/mol
LogP5.92
Rot. Bonds7

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

6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875729) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875729
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)c1
InChIInChI=1S/C30H30N4O3/c1-20(35)22-6-5-7-24(16-22)32-25-12-13-26-27(17-25)28(30(37)33-29(26)36)18-31-23-10-8-21(9-11-23)19-34-14-3-2-4-15-34/h5-13,16-18,32H,2-4,14-15,19H2,1H3,(H2,33,36,37)/b31-18+
InChIKeyQPBWZTIFRSWFKU-FDAWAROLSA-N
XLogP5.92
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.92
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 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875729) is 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)c1.
What is the InChIKey of 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is QPBWZTIFRSWFKU-FDAWAROLSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20(35)22-6-5-7-24(16-22)32-25-12-13-26-27(17-25)28(30(37)33-29(26)36)18-31-23-10-8-21(9-11-23)19-34-14-3-2-4-15-34/h5-13,16-18,32H,2-4,14-15,19H2,1H3,(H2,33,36,37)/b31-18+.
What are the key properties of 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 494.60 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).