4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile

C26H26N7O3+ — CID 87982932

About 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile

4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile (PubChem CID 87982932) has the molecular formula C26H26N7O3+ and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
• PubChem CID: 87982932
• Molecular Formula: C26H26N7O3+
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.21
• IUPAC Name: 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
• SMILES: Cn1nc(C(C)(C)C)cc1C(=O)C1CN2CC3C(=O)N(c4cnc(C#N)c5ccccc45)C(=O)[N+]13C2
• InChI: InChI=1S/C26H26N7O3/c1-26(2,3)22-9-18(30(4)29-22)23(34)20-12-31-13-21-24(35)32(25(36)33(20,21)14-31)19-11-28-17(10-27)15-7-5-6-8-16(15)19/h5-9,11,20-21H,12-14H2,1-4H3/q+1
• InChIKey: HIWDAGVKBWLCDC-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 112.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?

The IUPAC name of 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile (CID 87982932) is 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile.

What is the SMILES notation for 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?

The canonical SMILES for 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is Cn1nc(C(C)(C)C)cc1C(=O)C1CN2CC3C(=O)N(c4cnc(C#N)c5ccccc45)C(=O)[N+]13C2.

What is the InChIKey of 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?

The InChIKey is HIWDAGVKBWLCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N7O3/c1-26(2,3)22-9-18(30(4)29-22)23(34)20-12-31-13-21-24(35)32(25(36)33(20,21)14-31)19-11-28-17(10-27)15-7-5-6-8-16(15)19/h5-9,11,20-21H,12-14H2,1-4H3/q+1.

What are the key properties of 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile?

4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile has a molecular weight of 484.54 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 87982932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).