2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C16H14BrN5O3 — CID 11509636

IUPAC2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCOCCOC(=O)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrN5O3/c1-24-4-5-25-16(23)14-13-7-22-15(18-8-20-22)11-6-10(17)2-3-12(11)21(13)9-19-14/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyXQSBSOFADXSMAZ-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.06
Rot. Bonds4

About 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 11509636) has the molecular formula C16H14BrN5O3 and a molecular weight of 404.22 g/mol. Its IUPAC name is 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
PubChem CID11509636
Molecular FormulaC16H14BrN5O3
Molecular Weight404.22 g/mol
Exact Mass403.03
IUPAC Name2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
SMILESCOCCOC(=O)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrN5O3/c1-24-4-5-25-16(23)14-13-7-22-15(18-8-20-22)11-6-10(17)2-3-12(11)21(13)9-19-14/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeyXQSBSOFADXSMAZ-UHFFFAOYSA-N
XLogP2.06
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The IUPAC name of 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 11509636) is 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is COCCOC(=O)c1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2.
What is the InChIKey of 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
The InChIKey is XQSBSOFADXSMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O3/c1-24-4-5-25-16(23)14-13-7-22-15(18-8-20-22)11-6-10(17)2-3-12(11)21(13)9-19-14/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?
2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate has a molecular weight of 404.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 15-bromo-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is sourced from PubChem (CID 11509636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).