ethyl 9-benzyl-15-bromo-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

C22H18BrN5O2 — CID 22713521

IUPACethyl 9-benzyl-15-bromo-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
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccccc3)nnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C22H18BrN5O2/c1-2-30-22(29)20-18-12-27-19(10-14-6-4-3-5-7-14)25-26-21(27)16-11-15(23)8-9-17(16)28(18)13-24-20/h3-9,11,13H,2,10,12H2,1H3
InChIKeyCMBWNHOKELKKKB-UHFFFAOYSA-N
MW464.32 g/mol
LogP4.02
Rot. Bonds4

About ethyl 9-benzyl-15-bromo-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 9-benzyl-15-bromo-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 22713521) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is ethyl 9-benzyl-15-bromo-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 Nameethyl 9-benzyl-15-bromo-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 CID22713521
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC Nameethyl 9-benzyl-15-bromo-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
SMILESCCOC(=O)c1ncn2c1Cn1c(Cc3ccccc3)nnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C22H18BrN5O2/c1-2-30-22(29)20-18-12-27-19(10-14-6-4-3-5-7-14)25-26-21(27)16-11-15(23)8-9-17(16)28(18)13-24-20/h3-9,11,13H,2,10,12H2,1H3
InChIKeyCMBWNHOKELKKKB-UHFFFAOYSA-N
XLogP4.02
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 9-benzyl-15-bromo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzyl-15-bromo-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 9-benzyl-15-bromo-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 22713521) is ethyl 9-benzyl-15-bromo-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 9-benzyl-15-bromo-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 9-benzyl-15-bromo-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)c1ncn2c1Cn1c(Cc3ccccc3)nnc1-c1cc(Br)ccc1-2.
What is the InChIKey of ethyl 9-benzyl-15-bromo-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 CMBWNHOKELKKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c1-2-30-22(29)20-18-12-27-19(10-14-6-4-3-5-7-14)25-26-21(27)16-11-15(23)8-9-17(16)28(18)13-24-20/h3-9,11,13H,2,10,12H2,1H3.
What are the key properties of ethyl 9-benzyl-15-bromo-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 9-benzyl-15-bromo-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 464.32 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzyl-15-bromo-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 22713521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).