(3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C26H30ClN3O6 — CID 93138693

About (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93138693) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• PubChem CID: 93138693
• Molecular Formula: C26H30ClN3O6
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.18
• IUPAC Name: (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
• SMILES: COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(OC)c1
• InChI: InChI=1S/C26H30ClN3O6/c1-34-15-12-28-23(31)22-17-36-26(30(22)25(33)19-4-3-5-21(16-19)35-2)10-13-29(14-11-26)24(32)18-6-8-20(27)9-7-18/h3-9,16,22H,10-15,17H2,1-2H3,(H,28,31)/t22-/m0/s1
• InChIKey: UYPIBFFKOJEMDY-QFIPXVFZSA-N
• XLogP: 2.58
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93138693) is (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

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

The canonical SMILES for (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(OC)c1.

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

The InChIKey is UYPIBFFKOJEMDY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-34-15-12-28-23(31)22-17-36-26(30(22)25(33)19-4-3-5-21(16-19)35-2)10-13-29(14-11-26)24(32)18-6-8-20(27)9-7-18/h3-9,16,22H,10-15,17H2,1-2H3,(H,28,31)/t22-/m0/s1.

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

(3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 515.99 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93138693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).