2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C30H35N7O6S — CID 155124664

About 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 155124664) has the molecular formula C30H35N7O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 155124664
• Molecular Formula: C30H35N7O6S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.24
• IUPAC Name: 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CNS(=O)(=O)c1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cc(OC(=O)C(C)(C)C)cc3ccccc13)C2
• InChI: InChI=1S/C30H35N7O6S/c1-30(2,3)27(38)43-21-15-19-7-5-6-8-22(19)25(16-21)35-12-10-23-24(18-35)33-28(44(41,42)32-4)34-26(23)36-13-14-37(29(39)40)20(17-36)9-11-31/h5-8,15-16,20,32H,9-10,12-14,17-18H2,1-4H3,(H,39,40)
• InChIKey: QZOMQTAUAJNWRS-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 169.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 155124664) is 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CNS(=O)(=O)c1nc2c(c(N3CCN(C(=O)O)C(CC#N)C3)n1)CCN(c1cc(OC(=O)C(C)(C)C)cc3ccccc13)C2.

What is the InChIKey of 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is QZOMQTAUAJNWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O6S/c1-30(2,3)27(38)43-21-15-19-7-5-6-8-22(19)25(16-21)35-12-10-23-24(18-35)33-28(44(41,42)32-4)34-26(23)36-13-14-37(29(39)40)20(17-36)9-11-31/h5-8,15-16,20,32H,9-10,12-14,17-18H2,1-4H3,(H,39,40).

What are the key properties of 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 621.72 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethyl)-4-[7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-2-(methylsulfamoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155124664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).