4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one

C24H29N3O2 — CID 4891463

IUPAC4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O2/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)19-11-8-10-18(3)16-19/h6-8,10-13,16-17,29H,4-5,9,14-15H2,1-3H3/b25-17+
InChIKeyPSJCDPCJQHOJTB-KOEQRZSOSA-N
MW391.52 g/mol
LogP4.16
Rot. Bonds8

About 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one

4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one (PubChem CID 4891463) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one
PubChem CID4891463
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12
InChIInChI=1S/C24H29N3O2/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)19-11-8-10-18(3)16-19/h6-8,10-13,16-17,29H,4-5,9,14-15H2,1-3H3/b25-17+
InChIKeyPSJCDPCJQHOJTB-KOEQRZSOSA-N
XLogP4.16
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.16
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 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one (CID 4891463) is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one is CCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12.
What is the InChIKey of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
The InChIKey is PSJCDPCJQHOJTB-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-4-26(5-2)15-9-14-25-17-22-20-12-6-7-13-21(20)23(28)27(24(22)29)19-11-8-10-18(3)16-19/h6-8,10-13,16-17,29H,4-5,9,14-15H2,1-3H3/b25-17+.
What are the key properties of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one?
4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one has a molecular weight of 391.52 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(3-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 4891463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).