[3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol

C26H25Cl2N5O — CID 166048360

About [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol

[3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol (PubChem CID 166048360) has the molecular formula C26H25Cl2N5O and a molecular weight of 494.43 g/mol. Its IUPAC name is [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
• PubChem CID: 166048360
• Molecular Formula: C26H25Cl2N5O
• Molecular Weight: 494.43 g/mol
• Exact Mass: 493.14
• IUPAC Name: [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
• SMILES: [C-]#[N+]c1cccc2c1[C@@H](N)C1(CCN(c3nc(C)c(-c4cccc(Cl)c4Cl)nc3CO)CC1)C2
• InChI: InChI=1S/C26H25Cl2N5O/c1-15-23(17-6-4-7-18(27)22(17)28)32-20(14-34)25(31-15)33-11-9-26(10-12-33)13-16-5-3-8-19(30-2)21(16)24(26)29/h3-8,24,34H,9-14,29H2,1H3/t24-/m1/s1
• InChIKey: XMWWCAJLVVOEHC-XMMPIXPASA-N
• XLogP: 5.64
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol?

The IUPAC name of [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol (CID 166048360) is [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol.

What is the SMILES notation for [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol?

The canonical SMILES for [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol is [C-]#[N+]c1cccc2c1[C@@H](N)C1(CCN(c3nc(C)c(-c4cccc(Cl)c4Cl)nc3CO)CC1)C2.

What is the InChIKey of [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol?

The InChIKey is XMWWCAJLVVOEHC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25Cl2N5O/c1-15-23(17-6-4-7-18(27)22(17)28)32-20(14-34)25(31-15)33-11-9-26(10-12-33)13-16-5-3-8-19(30-2)21(16)24(26)29/h3-8,24,34H,9-14,29H2,1H3/t24-/m1/s1.

What are the key properties of [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol?

[3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol has a molecular weight of 494.43 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1S)-1-amino-7-isocyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 166048360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).