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

C28H30N4O2 — CID 135875754

IUPAC4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one
SMILESCCN(CC)Cc1ccc(/N=C/c2c(O)[nH]c(=O)c3ccc(Nc4ccc(C)cc4)cc23)cc1
InChIInChI=1S/C28H30N4O2/c1-4-32(5-2)18-20-8-12-21(13-9-20)29-17-26-25-16-23(30-22-10-6-19(3)7-11-22)14-15-24(25)27(33)31-28(26)34/h6-17,30H,4-5,18H2,1-3H3,(H2,31,33,34)/b29-17+
InChIKeyIORDGQQHLOMDQZ-STBIYBPSSA-N
MW454.57 g/mol
LogP5.88
Rot. Bonds8

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

4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one (PubChem CID 135875754) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one
PubChem CID135875754
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one
SMILESCCN(CC)Cc1ccc(/N=C/c2c(O)[nH]c(=O)c3ccc(Nc4ccc(C)cc4)cc23)cc1
InChIInChI=1S/C28H30N4O2/c1-4-32(5-2)18-20-8-12-21(13-9-20)29-17-26-25-16-23(30-22-10-6-19(3)7-11-22)14-15-24(25)27(33)31-28(26)34/h6-17,30H,4-5,18H2,1-3H3,(H2,31,33,34)/b29-17+
InChIKeyIORDGQQHLOMDQZ-STBIYBPSSA-N
XLogP5.88
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.88
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 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one?
The IUPAC name of 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one (CID 135875754) is 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one is CCN(CC)Cc1ccc(/N=C/c2c(O)[nH]c(=O)c3ccc(Nc4ccc(C)cc4)cc23)cc1.
What is the InChIKey of 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one?
The InChIKey is IORDGQQHLOMDQZ-STBIYBPSSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-4-32(5-2)18-20-8-12-21(13-9-20)29-17-26-25-16-23(30-22-10-6-19(3)7-11-22)14-15-24(25)27(33)31-28(26)34/h6-17,30H,4-5,18H2,1-3H3,(H2,31,33,34)/b29-17+.
What are the key properties of 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one?
4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one has a molecular weight of 454.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylaminomethyl)phenyl]iminomethyl]-3-hydroxy-6-(4-methylanilino)-2H-isoquinolin-1-one is sourced from PubChem (CID 135875754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).