1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one

C28H34BrCl2N3O — CID 20678830

IUPAC1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCCCC1)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
InChIInChI=1S/C28H34BrCl2N3O/c29-22-15-21-7-6-20-16-23(30)17-24(31)26(20)27(28(21)32-18-22)19-8-13-34(14-9-19)25(35)5-4-12-33-10-2-1-3-11-33/h15-19,27H,1-14H2
InChIKeyXWKPMWAPSQGAHP-UHFFFAOYSA-N
MW579.41 g/mol
LogP6.89
Rot. Bonds5

About 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one

1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one (PubChem CID 20678830) has the molecular formula C28H34BrCl2N3O and a molecular weight of 579.41 g/mol. Its IUPAC name is 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one
PubChem CID20678830
Molecular FormulaC28H34BrCl2N3O
Molecular Weight579.41 g/mol
Exact Mass577.13
IUPAC Name1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one
SMILESO=C(CCCN1CCCCC1)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
InChIInChI=1S/C28H34BrCl2N3O/c29-22-15-21-7-6-20-16-23(30)17-24(31)26(20)27(28(21)32-18-22)19-8-13-34(14-9-19)25(35)5-4-12-33-10-2-1-3-11-33/h15-19,27H,1-14H2
InChIKeyXWKPMWAPSQGAHP-UHFFFAOYSA-N
XLogP6.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.41
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one with MolForge

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Related Compounds

sodium 5-[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]-5-oxopentanoate
CID 59965576
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-yl)piperidin-1-yl]propan-1-one
CID 59157843
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
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-methylpropan-1-one
CID 10792548
[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]-(3,5-dihydroxycyclohexyl)methanone
CID 10304401
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
5-[5-[4-[5-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)pentyl]piperidin-1-yl]-5-oxopentyl]-1,3-oxazinan-2-one;5-[3-[4-(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]-3-oxopropyl]-1,3-oxazinan-2-one
CID 145475759
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
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-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]ethanone
CID 10212134
[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]-(oxolan-2-yl)methanone
CID 10303372
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-yl)piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone;6,15-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 161062703

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one?
The IUPAC name of 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one (CID 20678830) is 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one?
The canonical SMILES for 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one is O=C(CCCN1CCCCC1)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1.
What is the InChIKey of 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one?
The InChIKey is XWKPMWAPSQGAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrCl2N3O/c29-22-15-21-7-6-20-16-23(30)17-24(31)26(20)27(28(21)32-18-22)19-8-13-34(14-9-19)25(35)5-4-12-33-10-2-1-3-11-33/h15-19,27H,1-14H2.
What are the key properties of 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one?
1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one has a molecular weight of 579.41 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 20678830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).