1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine

C28H32N6O2S — CID 156536599

About 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine

1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine (PubChem CID 156536599) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine
• PubChem CID: 156536599
• Molecular Formula: C28H32N6O2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.23
• IUPAC Name: 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine
• SMILES: Cc1ccc(N/C(=N/C2CCc3c2cc(S(=O)(=O)NCC(C)C)c2cc(C4CC4)ncc32)NC#N)cc1
• InChI: InChI=1S/C28H32N6O2S/c1-17(2)14-32-37(35,36)27-13-22-21(24-15-30-26(12-23(24)27)19-6-7-19)10-11-25(22)34-28(31-16-29)33-20-8-4-18(3)5-9-20/h4-5,8-9,12-13,15,17,19,25,32H,6-7,10-11,14H2,1-3H3,(H2,31,33,34)
• InChIKey: BUILEPQIOHBPNB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 119.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine?

The IUPAC name of 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine (CID 156536599) is 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine.

What is the SMILES notation for 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine?

The canonical SMILES for 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine is Cc1ccc(N/C(=N/C2CCc3c2cc(S(=O)(=O)NCC(C)C)c2cc(C4CC4)ncc32)NC#N)cc1.

What is the InChIKey of 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine?

The InChIKey is BUILEPQIOHBPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-17(2)14-32-37(35,36)27-13-22-21(24-15-30-26(12-23(24)27)19-6-7-19)10-11-25(22)34-28(31-16-29)33-20-8-4-18(3)5-9-20/h4-5,8-9,12-13,15,17,19,25,32H,6-7,10-11,14H2,1-3H3,(H2,31,33,34).

What are the key properties of 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine?

1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine has a molecular weight of 516.67 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-7-yl]-3-(4-methylphenyl)guanidine is sourced from PubChem (CID 156536599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).