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

C35H39ClN6O4 — CID 158090312

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

3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158090312) has the molecular formula C35H39ClN6O4 and a molecular weight of 643.19 g/mol. Its IUPAC name is 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile
• PubChem CID: 158090312
• Molecular Formula: C35H39ClN6O4
• Molecular Weight: 643.19 g/mol
• Exact Mass: 642.27
• IUPAC Name: 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile
• SMILES: COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(Cl)cc32)CC1
• InChI: InChI=1S/C18H21N3O2.C17H18ClN3O2/c1-12-8-14-13(11-20-12)9-16(22)15(10-19)17(14)21-6-4-18(2,23-3)5-7-21;1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19/h8,11H,4-7,9H2,1-3H3;8,10H,3-7H2,1-2H3
• InChIKey: FOAGGEJBJKVWQC-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 132.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.19
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-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;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158090312) is 3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-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;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-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;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C)cc32)CC1.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;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile?

The InChIKey is FOAGGEJBJKVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C17H18ClN3O2/c1-12-8-14-13(11-20-12)9-16(22)15(10-19)17(14)21-6-4-18(2,23-3)5-7-21;1-17(23-2)3-5-21(6-4-17)16-12-8-15(18)20-10-11(12)7-14(22)13(16)9-19/h8,11H,4-7,9H2,1-3H3;8,10H,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;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile?

3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 643.19 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 10 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;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158090312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).