3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C18H20ClN3O2 — CID 153121592

IUPAC3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCCC1(OC)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1
InChIInChI=1S/C18H20ClN3O2/c1-3-18(24-2)4-6-22(7-5-18)17-13-9-16(19)21-11-12(13)8-15(23)14(17)10-20/h9,11H,3-8H2,1-2H3
InChIKeyVUYSTUVBGZHJTN-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.99
Rot. Bonds3

About 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 153121592) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID153121592
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCCC1(OC)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1
InChIInChI=1S/C18H20ClN3O2/c1-3-18(24-2)4-6-22(7-5-18)17-13-9-16(19)21-11-12(13)8-15(23)14(17)10-20/h9,11H,3-8H2,1-2H3
InChIKeyVUYSTUVBGZHJTN-UHFFFAOYSA-N
XLogP2.99
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile 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 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 153121592) is 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is CCC1(OC)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1.
What is the InChIKey of 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is VUYSTUVBGZHJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-3-18(24-2)4-6-22(7-5-18)17-13-9-16(19)21-11-12(13)8-15(23)14(17)10-20/h9,11H,3-8H2,1-2H3.
What are the key properties of 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 345.83 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 153121592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).