6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one

C20H18N6O4 — CID 167433838

About 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one

6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one (PubChem CID 167433838) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one
• PubChem CID: 167433838
• Molecular Formula: C20H18N6O4
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.14
• IUPAC Name: 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one
• SMILES: COc1cc2ccn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1[N+](=O)[O-]
• InChI: InChI=1S/C20H18N6O4/c1-12(2)25-11-21-23-19(25)15-5-4-6-18(22-15)24-8-7-13-9-17(30-3)16(26(28)29)10-14(13)20(24)27/h4-12H,1-3H3
• InChIKey: JQHZXEOSQSZJKF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 117.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?

The IUPAC name of 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one (CID 167433838) is 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one.

What is the SMILES notation for 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?

The canonical SMILES for 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one is COc1cc2ccn(-c3cccc(-c4nncn4C(C)C)n3)c(=O)c2cc1[N+](=O)[O-].

What is the InChIKey of 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?

The InChIKey is JQHZXEOSQSZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-12(2)25-11-21-23-19(25)15-5-4-6-18(22-15)24-8-7-13-9-17(30-3)16(26(28)29)10-14(13)20(24)27/h4-12H,1-3H3.

What are the key properties of 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one?

6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one has a molecular weight of 406.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-7-nitro-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 167433838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).