methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate

C24H30N4O4S — CID 155774243

About methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate

methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate (PubChem CID 155774243) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate
• PubChem CID: 155774243
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate
• SMILES: COC(=O)c1[nH]c(=S)cnc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30N4O4S/c1-23(2,3)32-22(30)27-19-16-8-6-5-7-15(16)13-24(19)9-11-28(12-10-24)20-18(21(29)31-4)26-17(33)14-25-20/h5-8,14,19H,9-13H2,1-4H3,(H,26,33)(H,27,30)/t19-/m1/s1
• InChIKey: NLCKAMSQWOFORT-LJQANCHMSA-N
• XLogP: 4.33
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate?

The IUPAC name of methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate (CID 155774243) is methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate.

What is the SMILES notation for methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate?

The canonical SMILES for methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate is COC(=O)c1[nH]c(=S)cnc1N1CCC2(CC1)Cc1ccccc1[C@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate?

The InChIKey is NLCKAMSQWOFORT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-23(2,3)32-22(30)27-19-16-8-6-5-7-15(16)13-24(19)9-11-28(12-10-24)20-18(21(29)31-4)26-17(33)14-25-20/h5-8,14,19H,9-13H2,1-4H3,(H,26,33)(H,27,30)/t19-/m1/s1.

What are the key properties of methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate?

methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate has a molecular weight of 470.60 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-sulfanylidene-1H-pyrazine-2-carboxylate is sourced from PubChem (CID 155774243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).