N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C22H29N3O5 — CID 57336670

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 57336670) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
• PubChem CID: 57336670
• Molecular Formula: C22H29N3O5
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.21
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
• SMILES: NCCOCCOCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
• InChI: InChI=1S/C22H29N3O5/c23-5-9-28-11-12-29-10-6-24-21(26)18-14-16-13-15-3-1-7-25-8-2-4-17(19(15)25)20(16)30-22(18)27/h13-14H,1-12,23H2,(H,24,26)
• InChIKey: LUWURYPSLPHBRX-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 107.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 57336670) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is NCCOCCOCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

The InChIKey is LUWURYPSLPHBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c23-5-9-28-11-12-29-10-6-24-21(26)18-14-16-13-15-3-1-7-25-8-2-4-17(19(15)25)20(16)30-22(18)27/h13-14H,1-12,23H2,(H,24,26).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 57336670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).