ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate

C18H15BrN4O2 — CID 10222545

IUPACethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1cnc(C)nc1-c1cc(Br)ccc1-2
InChIInChI=1S/C18H15BrN4O2/c1-3-25-18(24)17-15-6-11-8-20-10(2)22-16(11)13-7-12(19)4-5-14(13)23(15)9-21-17/h4-5,7-9H,3,6H2,1-2H3
InChIKeyGOISDWFECBXUAU-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.48
Rot. Bonds2

About ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate

ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate (PubChem CID 10222545) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
PubChem CID10222545
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Nameethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate
SMILESCCOC(=O)c1ncn2c1Cc1cnc(C)nc1-c1cc(Br)ccc1-2
InChIInChI=1S/C18H15BrN4O2/c1-3-25-18(24)17-15-6-11-8-20-10(2)22-16(11)13-7-12(19)4-5-14(13)23(15)9-21-17/h4-5,7-9H,3,6H2,1-2H3
InChIKeyGOISDWFECBXUAU-UHFFFAOYSA-N
XLogP3.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The IUPAC name of ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate (CID 10222545) is ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate.
What is the SMILES notation for ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The canonical SMILES for ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate is CCOC(=O)c1ncn2c1Cc1cnc(C)nc1-c1cc(Br)ccc1-2.
What is the InChIKey of ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
The InChIKey is GOISDWFECBXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-3-25-18(24)17-15-6-11-8-20-10(2)22-16(11)13-7-12(19)4-5-14(13)23(15)9-21-17/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate?
ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate has a molecular weight of 399.25 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-bromo-11-methyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(14),3,5,8,10,12,15,17-octaene-5-carboxylate is sourced from PubChem (CID 10222545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).