[(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

C61H72Br2Cl2N12O4 — CID 158958775

IUPAC[(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N1CCC[C@H](Cn2ccnc2)C1.O=C([C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N1CCC[C@H](Cn2ccnc2)C1
InChIInChI=1S/C33H40BrClN6O3.C28H32BrClN6O/c1-33(2,3)44-32(43)41-14-13-39(20-28(41)31(42)40-11-4-5-22(19-40)18-38-12-10-36-21-38)30-27-9-8-26(35)16-23(27)6-7-24-15-25(34)17-37-29(24)30;29-22-12-21-4-3-20-13-23(30)5-6-24(20)27(26(21)33-14-22)35-11-8-32-25(17-35)28(37)36-9-1-2-19(16-36)15-34-10-7-31-18-34/h8-10,12,15-17,21-22,28,30H,4-7,11,13-14,18-20H2,1-3H3;5-7,10,12-14,18-19,25,27,32H,1-4,8-9,11,15-17H2/t22-,28-,30-;19-,25-,27-/m11/s1
InChIKeyJMISVBMCBQEBOK-QYJALJIXSA-N
MW1268.04 g/mol
LogP9.84
Rot. Bonds8

About [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

[(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 158958775) has the molecular formula C61H72Br2Cl2N12O4 and a molecular weight of 1268.04 g/mol. Its IUPAC name is [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
PubChem CID158958775
Molecular FormulaC61H72Br2Cl2N12O4
Molecular Weight1268.04 g/mol
Exact Mass1264.35
IUPAC Name[(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N1CCC[C@H](Cn2ccnc2)C1.O=C([C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N1CCC[C@H](Cn2ccnc2)C1
InChIInChI=1S/C33H40BrClN6O3.C28H32BrClN6O/c1-33(2,3)44-32(43)41-14-13-39(20-28(41)31(42)40-11-4-5-22(19-40)18-38-12-10-36-21-38)30-27-9-8-26(35)16-23(27)6-7-24-15-25(34)17-37-29(24)30;29-22-12-21-4-3-20-13-23(30)5-6-24(20)27(26(21)33-14-22)35-11-8-32-25(17-35)28(37)36-9-1-2-19(16-36)15-34-10-7-31-18-34/h8-10,12,15-17,21-22,28,30H,4-7,11,13-14,18-20H2,1-3H3;5-7,10,12-14,18-19,25,27,32H,1-4,8-9,11,15-17H2/t22-,28-,30-;19-,25-,27-/m11/s1
InChIKeyJMISVBMCBQEBOK-QYJALJIXSA-N
XLogP9.84
TPSA150.09 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.04
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 9809959
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)piperazine-1,2-dicarboxamide
CID 44406950
4-(3-Bromo-8-chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-N1-cyclohexyl-N2-[2-(1H-imidazol-5-yl)ethyl]-1,2-piperazinedicarboxamide
CID 44407105
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-[3-(1H-imidazol-5-yl)propyl]piperazine-1,2-dicarboxamide
CID 44407090
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
CID 44407106
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-cyclohexyl-2-N-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
CID 44407107
1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 10283786
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-tert-butyl-2-N-[3-[2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]propyl]piperazine-1,2-dicarboxamide
CID 59884540
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide
CID 59884693
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide
CID 59884705
(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(5-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide
CID 59884726
tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
CID 59884831

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (CID 158958775) is [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N1CCC[C@H](Cn2ccnc2)C1.O=C([C@H]1CN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N1CCC[C@H](Cn2ccnc2)C1.
What is the InChIKey of [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is JMISVBMCBQEBOK-QYJALJIXSA-N. The full InChI is InChI=1S/C33H40BrClN6O3.C28H32BrClN6O/c1-33(2,3)44-32(43)41-14-13-39(20-28(41)31(42)40-11-4-5-22(19-40)18-38-12-10-36-21-38)30-27-9-8-26(35)16-23(27)6-7-24-15-25(34)17-37-29(24)30;29-22-12-21-4-3-20-13-23(30)5-6-24(20)27(26(21)33-14-22)35-11-8-32-25(17-35)28(37)36-9-1-2-19(16-36)15-34-10-7-31-18-34/h8-10,12,15-17,21-22,28,30H,4-7,11,13-14,18-20H2,1-3H3;5-7,10,12-14,18-19,25,27,32H,1-4,8-9,11,15-17H2/t22-,28-,30-;19-,25-,27-/m11/s1.
What are the key properties of [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?
[(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 1268.04 g/mol, XLogP of 9.84, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone;tert-butyl (2R)-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 158958775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).