ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

C15H13N5O3 — CID 22713547

About ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate

ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (PubChem CID 22713547) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
• PubChem CID: 22713547
• Molecular Formula: C15H13N5O3
• Molecular Weight: 311.30 g/mol
• Exact Mass: 311.10
• IUPAC Name: ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
• SMILES: CCOC(=O)c1ncn2c1Cn1cnnc1-c1cc(O)ccc1-2
• InChI: InChI=1S/C15H13N5O3/c1-2-23-15(22)13-12-6-19-8-17-18-14(19)10-5-9(21)3-4-11(10)20(12)7-16-13/h3-5,7-8,21H,2,6H2,1H3
• InChIKey: XHCCKQJTDGEMHT-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.30
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?

The IUPAC name of ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate (CID 22713547) is ethyl 15-hydroxy-2,4,8,10,11-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 ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?

The canonical SMILES for ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate is CCOC(=O)c1ncn2c1Cn1cnnc1-c1cc(O)ccc1-2.

What is the InChIKey of ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?

The InChIKey is XHCCKQJTDGEMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-2-23-15(22)13-12-6-19-8-17-18-14(19)10-5-9(21)3-4-11(10)20(12)7-16-13/h3-5,7-8,21H,2,6H2,1H3.

What are the key properties of ethyl 15-hydroxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate?

ethyl 15-hydroxy-2,4,8,10,11-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 311.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 15-hydroxy-2,4,8,10,11-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 22713547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).