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

C29H29N5O3 — CID 135610893

IUPAC6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIInChI=1S/C29H29N5O3/c1-19(35)20-4-3-5-22(16-20)31-23-8-11-25-26(17-23)27(29(37)32-28(25)36)18-30-21-6-9-24(10-7-21)34-14-12-33(2)13-15-34/h3-11,16-18,31H,12-15H2,1-2H3,(H2,32,36,37)/b30-18+
InChIKeyXGCUUOLNTGOHQT-UXHLAJHPSA-N
MW495.58 g/mol
LogP4.68
Rot. Bonds6

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

6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135610893) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135610893
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIInChI=1S/C29H29N5O3/c1-19(35)20-4-3-5-22(16-20)31-23-8-11-25-26(17-23)27(29(37)32-28(25)36)18-30-21-6-9-24(10-7-21)34-14-12-33(2)13-15-34/h3-11,16-18,31H,12-15H2,1-2H3,(H2,32,36,37)/b30-18+
InChIKeyXGCUUOLNTGOHQT-UXHLAJHPSA-N
XLogP4.68
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135610893) is 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(N5CCN(C)CC5)cc4)c3c2)c1.
What is the InChIKey of 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is XGCUUOLNTGOHQT-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-19(35)20-4-3-5-22(16-20)31-23-8-11-25-26(17-23)27(29(37)32-28(25)36)18-30-21-6-9-24(10-7-21)34-14-12-33(2)13-15-34/h3-11,16-18,31H,12-15H2,1-2H3,(H2,32,36,37)/b30-18+.
What are the key properties of 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 495.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylanilino)-3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135610893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).