N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

C29H40N4O5SSi — CID 169187361

About N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (PubChem CID 169187361) has the molecular formula C29H40N4O5SSi and a molecular weight of 584.82 g/mol. Its IUPAC name is N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
• PubChem CID: 169187361
• Molecular Formula: C29H40N4O5SSi
• Molecular Weight: 584.82 g/mol
• Exact Mass: 584.25
• IUPAC Name: N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
• SMILES: CC(C)[Si](C#CCn1c(=O)n(NC(=O)C23CC2C3)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21)(C(C)C)C(C)C
• InChI: InChI=1S/C29H40N4O5SSi/c1-18(2)40(19(3)4,20(5)6)14-8-13-32-24-10-9-22(39(37,38)31-28(7)11-12-28)15-23(24)25(34)33(27(32)36)30-26(35)29-16-21(29)17-29/h9-10,15,18-21,31H,11-13,16-17H2,1-7H3,(H,30,35)
• InChIKey: PQHCQRJCTGNYAM-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 119.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.82
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?

The IUPAC name of N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (CID 169187361) is N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.

What is the SMILES notation for N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?

The canonical SMILES for N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is CC(C)[Si](C#CCn1c(=O)n(NC(=O)C23CC2C3)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21)(C(C)C)C(C)C.

What is the InChIKey of N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?

The InChIKey is PQHCQRJCTGNYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5SSi/c1-18(2)40(19(3)4,20(5)6)14-8-13-32-24-10-9-22(39(37,38)31-28(7)11-12-28)15-23(24)25(34)33(27(32)36)30-26(35)29-16-21(29)17-29/h9-10,15,18-21,31H,11-13,16-17H2,1-7H3,(H,30,35).

What are the key properties of N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?

N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide has a molecular weight of 584.82 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is sourced from PubChem (CID 169187361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).