ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate

C23H29BrN2O4 — CID 58092199

IUPACditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c(n(C(=O)OC(C)(C)C)c3cc(Br)ccc13)C2
InChIInChI=1S/C23H29BrN2O4/c1-22(2,3)29-20(27)25-14-8-10-16(25)19-15-9-7-13(24)11-17(15)26(18(19)12-14)21(28)30-23(4,5)6/h7,9,11,14,16H,8,10,12H2,1-6H3
InChIKeyLEUUKCSLVFDSMH-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.18
Rot. Bonds

About ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate

ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate (PubChem CID 58092199) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate
PubChem CID58092199
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Nameditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1c1c(n(C(=O)OC(C)(C)C)c3cc(Br)ccc13)C2
InChIInChI=1S/C23H29BrN2O4/c1-22(2,3)29-20(27)25-14-8-10-16(25)19-15-9-7-13(24)11-17(15)26(18(19)12-14)21(28)30-23(4,5)6/h7,9,11,14,16H,8,10,12H2,1-6H3
InChIKeyLEUUKCSLVFDSMH-UHFFFAOYSA-N
XLogP6.18
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

6-bromo-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylic acid
CID 66608139
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 6-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-15-carboxylate
CID 58092195
tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 124564946
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 67264350
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 3-(4-bromo-2-ethylphenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164518051
tert-butyl (3S)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 89467373
3-[11-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-5-yl]benzoic acid
CID 142428831
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196
tert-butyl N-[(6-bromo-1-cyclopropyl-2-oxoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046497

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate?
The IUPAC name of ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate (CID 58092199) is ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate.
What is the SMILES notation for ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate?
The canonical SMILES for ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate is CC(C)(C)OC(=O)N1C2CCC1c1c(n(C(=O)OC(C)(C)C)c3cc(Br)ccc13)C2.
What is the InChIKey of ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate?
The InChIKey is LEUUKCSLVFDSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-22(2,3)29-20(27)25-14-8-10-16(25)19-15-9-7-13(24)11-17(15)26(18(19)12-14)21(28)30-23(4,5)6/h7,9,11,14,16H,8,10,12H2,1-6H3.
What are the key properties of ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate?
ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate has a molecular weight of 477.40 g/mol, XLogP of 6.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 6-bromo-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-9,15-dicarboxylate is sourced from PubChem (CID 58092199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).