tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C23H24BrCl2N3O2 — CID 59122588

IUPACtert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cc(Cl)cnc32)CC1
InChIInChI=1S/C23H24BrCl2N3O2/c1-23(2,3)31-22(30)29-8-6-28(7-9-29)21-17-5-4-15(25)12-18(17)19(24)11-14-10-16(26)13-27-20(14)21/h4-5,10-13,21H,6-9H2,1-3H3/t21-/m0/s1
InChIKeyKCTAWXNBTFGWOR-NRFANRHFSA-N
MW525.27 g/mol
LogP6.24
Rot. Bonds1

About tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 59122588) has the molecular formula C23H24BrCl2N3O2 and a molecular weight of 525.27 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID59122588
Molecular FormulaC23H24BrCl2N3O2
Molecular Weight525.27 g/mol
Exact Mass523.04
IUPAC Nametert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cc(Cl)cnc32)CC1
InChIInChI=1S/C23H24BrCl2N3O2/c1-23(2,3)31-22(30)29-8-6-28(7-9-29)21-17-5-4-15(25)12-18(17)19(24)11-14-10-16(26)13-27-20(14)21/h4-5,10-13,21H,6-9H2,1-3H3/t21-/m0/s1
InChIKeyKCTAWXNBTFGWOR-NRFANRHFSA-N
XLogP6.24
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.27
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 59677121
tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate);methane
CID 160797362
tert-butyl 4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidine-1-carboxylate;ethane
CID 142277754
tert-butyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 159296800
tert-butyl 4-(6-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 142001984
tert-butyl 4-[(2R)-10-acetyl-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 59122677
methyl (10E)-14-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,10,13,15-heptaene-11-carboxylate
CID 142252124
tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122668
methyl 6-bromo-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate;methyl 6-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-10-carboxylate
CID 157481036
bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate);tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 90952763
tert-butyl 4-[6-bromo-13-chloro-9-(hydroxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 71121366
tert-butyl 4-[(2S)-13-chloro-10-(2,3-dimethylimidazole-4-carbonyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;dioxomanganese
CID 158281832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 59122588) is tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(Br)=Cc3cc(Cl)cnc32)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is KCTAWXNBTFGWOR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24BrCl2N3O2/c1-23(2,3)31-22(30)29-8-6-28(7-9-29)21-17-5-4-15(25)12-18(17)19(24)11-14-10-16(26)13-27-20(14)21/h4-5,10-13,21H,6-9H2,1-3H3/t21-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 525.27 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-10-bromo-6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59122588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).