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

C32H38AcBr2ClN3O4 — CID 59890300

IUPACactinium;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
SMILESCC(=O)CC(O)CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.[Ac]
InChIInChI=1S/C32H38Br2ClN3O4.Ac/c1-19(39)12-26(40)17-29(42)37-8-4-20(5-9-37)13-28(41)38-10-6-21(7-11-38)31-30-22(15-25(35)16-27(30)34)2-3-23-14-24(33)18-36-32(23)31;/h14-16,18,20-21,26,31,40H,2-13,17H2,1H3;/t26?,31-;/m1./s1
InChIKeyOEZMEFCZSMLOMD-DUGHNXCPSA-N
MW950.93 g/mol
LogP6.09
Rot. Bonds7

About 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

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 (PubChem CID 59890300) has the molecular formula C32H38AcBr2ClN3O4 and a molecular weight of 950.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameactinium;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
PubChem CID59890300
Molecular FormulaC32H38AcBr2ClN3O4
Molecular Weight950.93 g/mol
Exact Mass948.12
IUPAC Nameactinium;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
SMILESCC(=O)CC(O)CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.[Ac]
InChIInChI=1S/C32H38Br2ClN3O4.Ac/c1-19(39)12-26(40)17-29(42)37-8-4-20(5-9-37)13-28(41)38-10-6-21(7-11-38)31-30-22(15-25(35)16-27(30)34)2-3-23-14-24(33)18-36-32(23)31;/h14-16,18,20-21,26,31,40H,2-13,17H2,1H3;/t26?,31-;/m1./s1
InChIKeyOEZMEFCZSMLOMD-DUGHNXCPSA-N
XLogP6.09
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.93
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(2-hydroxybutyl)piperidin-4-yl]ethanone
CID 54569039
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
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
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
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
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]cyclohexylidene]amino]oxypropan-2-one
CID 59896892
1-[1-[2-[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]-2-oxoethyl]imidazol-4-yl]propan-2-one
CID 59890303
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
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
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-(4-hydroxyiminocyclohexyl)ethanone;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]cyclohexan-1-one
CID 159436422
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-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]piperidine-1-carboxamide
CID 59908854

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC(O)CC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.[Ac].
What is the InChIKey of 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?
The InChIKey is OEZMEFCZSMLOMD-DUGHNXCPSA-N. The full InChI is InChI=1S/C32H38Br2ClN3O4.Ac/c1-19(39)12-26(40)17-29(42)37-8-4-20(5-9-37)13-28(41)38-10-6-21(7-11-38)31-30-22(15-25(35)16-27(30)34)2-3-23-14-24(33)18-36-32(23)31;/h14-16,18,20-21,26,31,40H,2-13,17H2,1H3;/t26?,31-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 950.93 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59890300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).