tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C36H47Br2ClN4O3 — CID 71033306

IUPACtert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5cc(Br)c(Cl)cc5CCc5cc(Br)cnc54)CC3)CC2)CC1
InChIInChI=1S/C36H47Br2ClN4O3/c1-36(2,3)46-35(45)43-12-6-23(7-13-43)18-32(44)41-14-8-24(9-15-41)25-10-16-42(17-11-25)34-29-21-30(38)31(39)20-26(29)4-5-27-19-28(37)22-40-33(27)34/h19-25,34H,4-18H2,1-3H3
InChIKeyUIHHINBQLRUSEK-UHFFFAOYSA-N
MW779.06 g/mol
LogP8.44
Rot. Bonds4

About tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 71033306) has the molecular formula C36H47Br2ClN4O3 and a molecular weight of 779.06 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID71033306
Molecular FormulaC36H47Br2ClN4O3
Molecular Weight779.06 g/mol
Exact Mass776.17
IUPAC Nametert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5cc(Br)c(Cl)cc5CCc5cc(Br)cnc54)CC3)CC2)CC1
InChIInChI=1S/C36H47Br2ClN4O3/c1-36(2,3)46-35(45)43-12-6-23(7-13-43)18-32(44)41-14-8-24(9-15-41)25-10-16-42(17-11-25)34-29-21-30(38)31(39)20-26(29)4-5-27-19-28(37)22-40-33(27)34/h19-25,34H,4-18H2,1-3H3
InChIKeyUIHHINBQLRUSEK-UHFFFAOYSA-N
XLogP8.44
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.06
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
CID 23577591
tert-butyl 4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate;4-[2-[4-(6,12-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide;6,12-dibromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 157229784
1-[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-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10721003
4-[2-[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-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10698121
4-[2-[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-1-yl]-2-oxoethyl]piperidine-1-carboxamide;4-[2-[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]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 162076677
2-(1-acetylpiperidin-4-yl)-1-[4-[1-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]ethanone
CID 10371319
tert-butyl 4-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 15895351
4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-tert-butylcyclohexane-1-carboxamide
CID 10699044
1-[4-[1-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone
CID 23577627
4-[2-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]-N-propylpiperidine-1-carboxamide
CID 10769930
1-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]propane-1,2-dione
CID 10189954
1-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-(1-dimethylphosphorylpiperidin-4-yl)ethanone
CID 15870127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 71033306) is tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5cc(Br)c(Cl)cc5CCc5cc(Br)cnc54)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is UIHHINBQLRUSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47Br2ClN4O3/c1-36(2,3)46-35(45)43-12-6-23(7-13-43)18-32(44)41-14-8-24(9-15-41)25-10-16-42(17-11-25)34-29-21-30(38)31(39)20-26(29)4-5-27-19-28(37)22-40-33(27)34/h19-25,34H,4-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 779.06 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71033306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).