4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

C23H25N3O2 — CID 4894887

IUPAC4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCCN1CCCC1C/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O2/c1-2-25-14-8-11-18(25)15-24-16-21-19-12-6-7-13-20(19)22(27)26(23(21)28)17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18,28H,2,8,11,14-15H2,1H3/b24-16+
InChIKeyXKIRVESZLWNBNA-LFVJCYFKSA-N
MW375.47 g/mol
LogP3.60
Rot. Bonds5

About 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (PubChem CID 4894887) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
PubChem CID4894887
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCCN1CCCC1C/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O2/c1-2-25-14-8-11-18(25)15-24-16-21-19-12-6-7-13-20(19)22(27)26(23(21)28)17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18,28H,2,8,11,14-15H2,1H3/b24-16+
InChIKeyXKIRVESZLWNBNA-LFVJCYFKSA-N
XLogP3.60
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (CID 4894887) is 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is CCN1CCCC1C/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The InChIKey is XKIRVESZLWNBNA-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-2-25-14-8-11-18(25)15-24-16-21-19-12-6-7-13-20(19)22(27)26(23(21)28)17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18,28H,2,8,11,14-15H2,1H3/b24-16+.
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 4894887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).