tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate

C29H32BrClN6O4 — CID 176830097

IUPACtert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1c(n(CC(=O)Nc3ccc(C4CC4)cc3Cl)c3nc(Br)nn3c1=O)C1CC12
InChIInChI=1S/C29H32BrClN6O4/c1-28(2,3)41-27(40)35-10-8-29(9-11-35)18-13-17(18)23-22(29)24(39)37-26(33-25(30)34-37)36(23)14-21(38)32-20-7-6-16(12-19(20)31)15-4-5-15/h6-7,12,15,17-18H,4-5,8-11,13-14H2,1-3H3,(H,32,38)
InChIKeyIWLKRBCROMKTEO-UHFFFAOYSA-N
MW643.97 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate

tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate (PubChem CID 176830097) has the molecular formula C29H32BrClN6O4 and a molecular weight of 643.97 g/mol. Its IUPAC name is tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
PubChem CID176830097
Molecular FormulaC29H32BrClN6O4
Molecular Weight643.97 g/mol
Exact Mass642.14
IUPAC Nametert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1c(n(CC(=O)Nc3ccc(C4CC4)cc3Cl)c3nc(Br)nn3c1=O)C1CC12
InChIInChI=1S/C29H32BrClN6O4/c1-28(2,3)41-27(40)35-10-8-29(9-11-35)18-13-17(18)23-22(29)24(39)37-26(33-25(30)34-37)36(23)14-21(38)32-20-7-6-16(12-19(20)31)15-4-5-15/h6-7,12,15,17-18H,4-5,8-11,13-14H2,1-3H3,(H,32,38)
InChIKeyIWLKRBCROMKTEO-UHFFFAOYSA-N
XLogP5.21
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.97
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (10S,12R)-5-bromo-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176829595
tert-butyl 5-bromo-8-(2-ethoxy-2-oxoethyl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 177161666
tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate
CID 176829952
tert-butyl 11-bromo-3'-fluoro-6-methyl-8-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162310
[(6R)-11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-6-yl]-ethenylideneazanium
CID 178108293
tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
CID 177162960
2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide
CID 176829731
tert-butyl 4-[2-bromo-4-[2-[2-chloro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994295
tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162442
tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
CID 177162744
N-[2-chloro-4-(1-fluorocyclopropyl)phenyl]-2-[(10S,12R)-5-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide
CID 177162600
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(10S,12R)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5-[4-[2-(oxetan-3-ylamino)ethylamino]phenyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-8-yl]acetamide
CID 177162677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate (CID 176830097) is tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)c1c(n(CC(=O)Nc3ccc(C4CC4)cc3Cl)c3nc(Br)nn3c1=O)C1CC12.
What is the InChIKey of tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
The InChIKey is IWLKRBCROMKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClN6O4/c1-28(2,3)41-27(40)35-10-8-29(9-11-35)18-13-17(18)23-22(29)24(39)37-26(33-25(30)34-37)36(23)14-21(38)32-20-7-6-16(12-19(20)31)15-4-5-15/h6-7,12,15,17-18H,4-5,8-11,13-14H2,1-3H3,(H,32,38).
What are the key properties of tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate?
tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate has a molecular weight of 643.97 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 176830097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).