(R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide

C25H33N3O2S — CID 177369933

About (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide

(R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 177369933) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 177369933
• Molecular Formula: C25H33N3O2S
• Molecular Weight: 439.63 g/mol
• Exact Mass: 439.23
• IUPAC Name: (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide
• SMILES: CC(=N[S@](=O)C(C)(C)C)c1cc(C2CC2)cc2c(=O)n3c(nc12)C1(CCCCC1)CC3
• InChI: InChI=1S/C25H33N3O2S/c1-16(27-31(30)24(2,3)4)19-14-18(17-8-9-17)15-20-21(19)26-23-25(10-6-5-7-11-25)12-13-28(23)22(20)29/h14-15,17H,5-13H2,1-4H3/t31-/m1/s1
• InChIKey: YHMFXXLQNIMCRN-WJOKGBTCSA-N
• XLogP: 5.15
• TPSA: 64.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide (CID 177369933) is (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide is CC(=N[S@](=O)C(C)(C)C)c1cc(C2CC2)cc2c(=O)n3c(nc12)C1(CCCCC1)CC3.

What is the InChIKey of (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is YHMFXXLQNIMCRN-WJOKGBTCSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-16(27-31(30)24(2,3)4)19-14-18(17-8-9-17)15-20-21(19)26-23-25(10-6-5-7-11-25)12-13-28(23)22(20)29/h14-15,17H,5-13H2,1-4H3/t31-/m1/s1.

What are the key properties of (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide?

(R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 439.63 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[1-(7-cyclopropyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 177369933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).