8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C28H35N3O7 — CID 42821075

About 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 42821075) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 42821075
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COCCNC(=O)C1COC2(CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)N1C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H35N3O7/c1-19-5-7-20(8-6-19)27(34)31-22(25(32)29-13-16-35-2)18-38-28(31)11-14-30(15-12-28)26(33)21-9-10-23(36-3)24(17-21)37-4/h5-10,17,22H,11-16,18H2,1-4H3,(H,29,32)
• InChIKey: XXWIXIQNJKLFAS-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The IUPAC name of 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 42821075) is 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COCCNC(=O)C1COC2(CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)N1C(=O)c1ccc(C)cc1.

What is the InChIKey of 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

The InChIKey is XXWIXIQNJKLFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-19-5-7-20(8-6-19)27(34)31-22(25(32)29-13-16-35-2)18-38-28(31)11-14-30(15-12-28)26(33)21-9-10-23(36-3)24(17-21)37-4/h5-10,17,22H,11-16,18H2,1-4H3,(H,29,32).

What are the key properties of 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?

8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 42821075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).