methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate

C24H14Br2N6O4 — CID 11250477

IUPACmethyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate
SMILESCOC(=O)c1cc2c(Br)c3cccnc3n2c(-c2nc(C(=O)OC)cc3c(Br)c4cccnc4n23)n1
InChIInChI=1S/C24H14Br2N6O4/c1-35-23(33)13-9-15-17(25)11-5-3-7-27-19(11)31(15)21(29-13)22-30-14(24(34)36-2)10-16-18(26)12-6-4-8-28-20(12)32(16)22/h3-10H,1-2H3
InChIKeyUSTKBCHOHNBQHQ-UHFFFAOYSA-N
MW610.22 g/mol
LogP4.84
Rot. Bonds3

About methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate

methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate (PubChem CID 11250477) has the molecular formula C24H14Br2N6O4 and a molecular weight of 610.22 g/mol. Its IUPAC name is methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate
PubChem CID11250477
Molecular FormulaC24H14Br2N6O4
Molecular Weight610.22 g/mol
Exact Mass607.94
IUPAC Namemethyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate
SMILESCOC(=O)c1cc2c(Br)c3cccnc3n2c(-c2nc(C(=O)OC)cc3c(Br)c4cccnc4n23)n1
InChIInChI=1S/C24H14Br2N6O4/c1-35-23(33)13-9-15-17(25)11-5-3-7-27-19(11)31(15)21(29-13)22-30-14(24(34)36-2)10-16-18(26)12-6-4-8-28-20(12)32(16)22/h3-10H,1-2H3
InChIKeyUSTKBCHOHNBQHQ-UHFFFAOYSA-N
XLogP4.84
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.22
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate with MolForge

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Related Compounds

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ethane;methyl 3-methylpyridine-2-carboxylate
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methyl 4-deuteriopyridine-2-carboxylate
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methyl 8-bromo-4-chloroquinoline-2-carboxylate
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methyl 3-ethylimidazo[4,5-b]pyridine-2-carboxylate
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methyl 1-methyl-5-phenylpyrido[4,3-b]indole-3-carboxylate
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methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
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methyl 6-methyl-4-pyridin-2-ylquinoline-2-carboxylate
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CID 115959773

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate?
The IUPAC name of methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate (CID 11250477) is methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate.
What is the SMILES notation for methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate?
The canonical SMILES for methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate is COC(=O)c1cc2c(Br)c3cccnc3n2c(-c2nc(C(=O)OC)cc3c(Br)c4cccnc4n23)n1.
What is the InChIKey of methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate?
The InChIKey is USTKBCHOHNBQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Br2N6O4/c1-35-23(33)13-9-15-17(25)11-5-3-7-27-19(11)31(15)21(29-13)22-30-14(24(34)36-2)10-16-18(26)12-6-4-8-28-20(12)32(16)22/h3-10H,1-2H3.
What are the key properties of methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate?
methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate has a molecular weight of 610.22 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-13-(8-bromo-11-methoxycarbonyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene-11-carboxylate is sourced from PubChem (CID 11250477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).