(3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

C37H48N2O9 — CID 163040152

About (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

(3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 163040152) has the molecular formula C37H48N2O9 and a molecular weight of 664.80 g/mol. Its IUPAC name is (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

• Compound Name: (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• PubChem CID: 163040152
• Molecular Formula: C37H48N2O9
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.34
• IUPAC Name: (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
• SMILES: CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(C(=O)C(OC)C23)(C5C6OC)C14
• InChI: InChI=1S/C37H48N2O9/c1-7-38-17-35(18-48-33(43)20-10-8-9-11-23(20)39-26(40)14-19(2)32(39)42)13-12-25(45-4)37-22-15-21-24(44-3)16-36(34(37)38,27(22)28(21)46-5)31(41)29(47-6)30(35)37/h8-11,19,21-22,24-25,27-30,34H,7,12-18H2,1-6H3
• InChIKey: MQOIQKHNDYFUQO-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 120.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The IUPAC name of (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 163040152) is (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

What is the SMILES notation for (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The canonical SMILES for (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(C(=O)C(OC)C23)(C5C6OC)C14.

What is the InChIKey of (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

The InChIKey is MQOIQKHNDYFUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O9/c1-7-38-17-35(18-48-33(43)20-10-8-9-11-23(20)39-26(40)14-19(2)32(39)42)13-12-25(45-4)37-22-15-21-24(44-3)16-36(34(37)38,27(22)28(21)46-5)31(41)29(47-6)30(35)37/h8-11,19,21-22,24-25,27-30,34H,7,12-18H2,1-6H3.

What are the key properties of (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?

(3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 664.80 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 163040152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).