2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one

C24H29N3O2 — CID 2525092

IUPAC2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O2/c1-3-26(4-2)16-10-15-25-17-22-20-13-8-9-14-21(20)23(28)27(24(22)29)18-19-11-6-5-7-12-19/h5-9,11-14,17,29H,3-4,10,15-16,18H2,1-2H3/b25-17+
InChIKeyUBWJUXXJSLZCQZ-KOEQRZSOSA-N
MW391.52 g/mol
LogP3.91
Rot. Bonds9

About 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one

2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 2525092) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID2525092
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O2/c1-3-26(4-2)16-10-15-25-17-22-20-13-8-9-14-21(20)23(28)27(24(22)29)18-19-11-6-5-7-12-19/h5-9,11-14,17,29H,3-4,10,15-16,18H2,1-2H3/b25-17+
InChIKeyUBWJUXXJSLZCQZ-KOEQRZSOSA-N
XLogP3.91
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one (CID 2525092) is 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one is CCN(CC)CCC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is UBWJUXXJSLZCQZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-3-26(4-2)16-10-15-25-17-22-20-13-8-9-14-21(20)23(28)27(24(22)29)18-19-11-6-5-7-12-19/h5-9,11-14,17,29H,3-4,10,15-16,18H2,1-2H3/b25-17+.
What are the key properties of 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 391.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-(diethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2525092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).