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

C17H18ClN3O2 — CID 157397122

IUPAC3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1
InChIInChI=1S/C17H18ClN3O2/c1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19/h8,10H,3-7H2,1-2H3
InChIKeyODGDJADZSZCLIQ-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.60
Rot. Bonds2

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

3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157397122) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157397122
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1
InChIInChI=1S/C17H18ClN3O2/c1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19/h8,10H,3-7H2,1-2H3
InChIKeyODGDJADZSZCLIQ-UHFFFAOYSA-N
XLogP2.60
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157397122) is 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1.
What is the InChIKey of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is ODGDJADZSZCLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 331.80 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157397122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).