N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C22H29N3O7 — CID 4644706

About N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 4644706) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 4644706
• Molecular Formula: C22H29N3O7
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.20
• IUPAC Name: N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C22H29N3O7/c26-21(23-15-4-2-1-3-5-15)20(24-8-6-22(7-9-24)31-10-11-32-22)16-12-18-19(30-14-29-18)13-17(16)25(27)28/h12-13,15,20H,1-11,14H2,(H,23,26)
• InChIKey: PQFKJLFRQIMGLT-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

The IUPAC name of N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 4644706) is N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

What is the SMILES notation for N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

The canonical SMILES for N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is O=C(NC1CCCCC1)C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)OCCO2.

What is the InChIKey of N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

The InChIKey is PQFKJLFRQIMGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O7/c26-21(23-15-4-2-1-3-5-15)20(24-8-6-22(7-9-24)31-10-11-32-22)16-12-18-19(30-14-29-18)13-17(16)25(27)28/h12-13,15,20H,1-11,14H2,(H,23,26).

What are the key properties of N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?

N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 447.49 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 4644706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).