1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C27H28N4O3 — CID 162189487

About 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 162189487) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

• Compound Name: 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
• PubChem CID: 162189487
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
• SMILES: CN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Nc1c(cc(N3CCCCC3)c3ccccc13)O2
• InChI: InChI=1S/C27H28N4O3/c1-26(2)21-15-18(31(32)33)11-12-22(21)29(3)27(26)17-28-25-20-10-6-5-9-19(20)23(16-24(25)34-27)30-13-7-4-8-14-30/h5-6,9-12,15-17H,4,7-8,13-14H2,1-3H3
• InChIKey: LUICLUOSHRAMLI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 71.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?

The IUPAC name of 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 162189487) is 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

What is the SMILES notation for 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?

The canonical SMILES for 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccc([N+](=O)[O-])cc2C(C)(C)C12C=Nc1c(cc(N3CCCCC3)c3ccccc13)O2.

What is the InChIKey of 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?

The InChIKey is LUICLUOSHRAMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-26(2)21-15-18(31(32)33)11-12-22(21)29(3)27(26)17-28-25-20-10-6-5-9-19(20)23(16-24(25)34-27)30-13-7-4-8-14-30/h5-6,9-12,15-17H,4,7-8,13-14H2,1-3H3.

What are the key properties of 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?

1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 456.55 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1',3',3'-trimethyl-5'-nitro-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 162189487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).