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

C31H36Br2ClN3O3 — CID 15895351

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(=C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C31H36Br2ClN3O3/c1-31(2,3)40-30(39)37-10-6-19(7-11-37)14-26(38)36-12-8-20(9-13-36)28-27-21(16-24(34)17-25(27)33)4-5-22-15-23(32)18-35-29(22)28/h15-19H,4-14H2,1-3H3
InChIKeyYBDXJKYJDITGRP-UHFFFAOYSA-N
MW693.91 g/mol
LogP7.82
Rot. Bonds2

About 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

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 (PubChem CID 15895351) has the molecular formula C31H36Br2ClN3O3 and a molecular weight of 693.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID15895351
Molecular FormulaC31H36Br2ClN3O3
Molecular Weight693.91 g/mol
Exact Mass691.08
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(=C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIInChI=1S/C31H36Br2ClN3O3/c1-31(2,3)40-30(39)37-10-6-19(7-11-37)14-26(38)36-12-8-20(9-13-36)28-27-21(16-24(34)17-25(27)33)4-5-22-15-23(32)18-35-29(22)28/h15-19H,4-14H2,1-3H3
InChIKeyYBDXJKYJDITGRP-UHFFFAOYSA-N
XLogP7.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.91
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-[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-(1-hydroxypyridin-1-ium-4-yl)ethanone
CID 160701418
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
1-[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]-3-ethyl-5-(methylamino)pentan-1-one
CID 18741098
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-(6-bromo-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-(1-methylpiperidin-3-yl)ethanone
CID 18715414
ethyl 4-(14-amino-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 15452552
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-(2-hydroxybutyl)piperidin-4-yl]ethanone
CID 54569039
actinium;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]-3-hydroxyhexane-1,5-dione
CID 59890300
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-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-4-yl]ethanone
CID 59890305
tert-butyl 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-2-carbamoylpiperidine-1-carboxylate
CID 72644587
sodium 6-[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]-6-oxohexanoate
CID 23670459
lithium 5-[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]-5-oxopentanoate
CID 23661837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(=C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is YBDXJKYJDITGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Br2ClN3O3/c1-31(2,3)40-30(39)37-10-6-19(7-11-37)14-26(38)36-12-8-20(9-13-36)28-27-21(16-24(34)17-25(27)33)4-5-22-15-23(32)18-35-29(22)28/h15-19H,4-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 693.91 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15895351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).