8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C27H31N3O6 — CID 42820937

About 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 42820937) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 42820937
• Molecular Formula: C27H31N3O6
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: CC(C)CNC(=O)C1COC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N1C(=O)c1ccccc1
• InChI: InChI=1S/C27H31N3O6/c1-18(2)15-28-24(31)21-16-36-27(30(21)26(33)19-6-4-3-5-7-19)10-12-29(13-11-27)25(32)20-8-9-22-23(14-20)35-17-34-22/h3-9,14,18,21H,10-13,15-17H2,1-2H3,(H,28,31)
• InChIKey: AQMWNOYUEZNSPL-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 42820937) is 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CC(C)CNC(=O)C1COC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)N1C(=O)c1ccccc1.

What is the InChIKey of 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is AQMWNOYUEZNSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-18(2)15-28-24(31)21-16-36-27(30(21)26(33)19-6-4-3-5-7-19)10-12-29(13-11-27)25(32)20-8-9-22-23(14-20)35-17-34-22/h3-9,14,18,21H,10-13,15-17H2,1-2H3,(H,28,31).

What are the key properties of 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzodioxole-5-carbonyl)-4-benzoyl-N-(2-methylpropyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 42820937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).