N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide

C27H34N2O7 — CID 145437692

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide (PubChem CID 145437692) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide
• PubChem CID: 145437692
• Molecular Formula: C27H34N2O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.24
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide
• SMILES: COc1ccc(CCNC(=O)C(=O)C2CCCCOCCOCc3ccccc3C(=O)N2)cc1OC
• InChI: InChI=1S/C27H34N2O7/c1-33-23-11-10-19(17-24(23)34-2)12-13-28-27(32)25(30)22-9-5-6-14-35-15-16-36-18-20-7-3-4-8-21(20)26(31)29-22/h3-4,7-8,10-11,17,22H,5-6,9,12-16,18H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: HPJPSSMLIOKDGE-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide (CID 145437692) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide is COc1ccc(CCNC(=O)C(=O)C2CCCCOCCOCc3ccccc3C(=O)N2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

The InChIKey is HPJPSSMLIOKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-33-23-11-10-19(17-24(23)34-2)12-13-28-27(32)25(30)22-9-5-6-14-35-15-16-36-18-20-7-3-4-8-21(20)26(31)29-22/h3-4,7-8,10-11,17,22H,5-6,9,12-16,18H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide has a molecular weight of 498.58 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-2-(13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl)acetamide is sourced from PubChem (CID 145437692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).