4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

C19H21N3O — CID 167777405

IUPAC4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CN2CCC(n3cccc3)CC2)c2ccccc12
InChIInChI=1S/C19H21N3O/c23-19-18-6-2-1-5-17(18)15(13-20-19)14-21-11-7-16(8-12-21)22-9-3-4-10-22/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,20,23)
InChIKeyVOCKVNICQXBEID-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.17
Rot. Bonds3

About 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 167777405) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
PubChem CID167777405
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CN2CCC(n3cccc3)CC2)c2ccccc12
InChIInChI=1S/C19H21N3O/c23-19-18-6-2-1-5-17(18)15(13-20-19)14-21-11-7-16(8-12-21)22-9-3-4-10-22/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,20,23)
InChIKeyVOCKVNICQXBEID-UHFFFAOYSA-N
XLogP3.17
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (CID 167777405) is 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is O=c1[nH]cc(CN2CCC(n3cccc3)CC2)c2ccccc12.
What is the InChIKey of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is VOCKVNICQXBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c23-19-18-6-2-1-5-17(18)15(13-20-19)14-21-11-7-16(8-12-21)22-9-3-4-10-22/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,20,23).
What are the key properties of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 307.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 167777405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).