3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide

C28H27N6O4S+ — CID 87982967

About 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide

3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide (PubChem CID 87982967) has the molecular formula C28H27N6O4S+ and a molecular weight of 543.63 g/mol. Its IUPAC name is 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide.

Molecular Properties

• Compound Name: 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
• PubChem CID: 87982967
• Molecular Formula: C28H27N6O4S+
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
• SMILES: COc1ccc(CCNC(=S)C2CN3CC4C(=O)N(c5cnc(C#N)c6ccccc56)C(=O)[N+]42C3)cc1OC
• InChI: InChI=1S/C28H26N6O4S/c1-37-24-8-7-17(11-25(24)38-2)9-10-30-26(39)22-14-32-15-23-27(35)33(28(36)34(22,23)16-32)21-13-31-20(12-29)18-5-3-4-6-19(18)21/h3-8,11,13,22-23H,9-10,14-16H2,1-2H3/p+1
• InChIKey: DHYMVCBUNCGZHK-UHFFFAOYSA-O
• XLogP: 2.59
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide?

The IUPAC name of 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide (CID 87982967) is 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide.

What is the SMILES notation for 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide?

The canonical SMILES for 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide is COc1ccc(CCNC(=S)C2CN3CC4C(=O)N(c5cnc(C#N)c6ccccc56)C(=O)[N+]42C3)cc1OC.

What is the InChIKey of 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide?

The InChIKey is DHYMVCBUNCGZHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N6O4S/c1-37-24-8-7-17(11-25(24)38-2)9-10-30-26(39)22-14-32-15-23-27(35)33(28(36)34(22,23)16-32)21-13-31-20(12-29)18-5-3-4-6-19(18)21/h3-8,11,13,22-23H,9-10,14-16H2,1-2H3/p+1.

What are the key properties of 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide?

3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide has a molecular weight of 543.63 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide is sourced from PubChem (CID 87982967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).