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

C27H26N4O3 — CID 135875752

IUPAC6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN(C)C)cc4)c3c2)c1
InChIInChI=1S/C27H26N4O3/c1-17(32)19-5-4-6-21(13-19)29-22-11-12-23-24(14-22)25(27(34)30-26(23)33)15-28-20-9-7-18(8-10-20)16-31(2)3/h4-15,29H,16H2,1-3H3,(H2,30,33,34)/b28-15+
InChIKeyVCXUCJIZRBVXDH-RWPZCVJISA-N
MW454.53 g/mol
LogP4.99
Rot. Bonds7

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

6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135875752) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135875752
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN(C)C)cc4)c3c2)c1
InChIInChI=1S/C27H26N4O3/c1-17(32)19-5-4-6-21(13-19)29-22-11-12-23-24(14-22)25(27(34)30-26(23)33)15-28-20-9-7-18(8-10-20)16-31(2)3/h4-15,29H,16H2,1-3H3,(H2,30,33,34)/b28-15+
InChIKeyVCXUCJIZRBVXDH-RWPZCVJISA-N
XLogP4.99
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.99
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)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135875752) is 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is CC(=O)c1cccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN(C)C)cc4)c3c2)c1.
What is the InChIKey of 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is VCXUCJIZRBVXDH-RWPZCVJISA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17(32)19-5-4-6-21(13-19)29-22-11-12-23-24(14-22)25(27(34)30-26(23)33)15-28-20-9-7-18(8-10-20)16-31(2)3/h4-15,29H,16H2,1-3H3,(H2,30,33,34)/b28-15+.
What are the key properties of 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 454.53 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).