[4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium

C26H28ClN4O3STl — CID 154534973

IUPAC[4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(O)c3cn([Tl])cn3)c3cccnc32)CC1
InChIInChI=1S/C26H28ClN4O3S.Tl/c1-35(33,34)31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23;/h2-3,5-6,10,13-17,24-25,32H,4,7-9,11-12H2,1H3;/q-1;+1
InChIKeyGLHCOSCPWLPXFZ-UHFFFAOYSA-N
MW716.44 g/mol
LogP4.03
Rot. Bonds6

About [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium

[4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium (PubChem CID 154534973) has the molecular formula C26H28ClN4O3STl and a molecular weight of 716.44 g/mol. Its IUPAC name is [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium.

Molecular Properties

Compound Name[4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium
PubChem CID154534973
Molecular FormulaC26H28ClN4O3STl
Molecular Weight716.44 g/mol
Exact Mass716.13
IUPAC Name[4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(O)c3cn([Tl])cn3)c3cccnc32)CC1
InChIInChI=1S/C26H28ClN4O3S.Tl/c1-35(33,34)31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23;/h2-3,5-6,10,13-17,24-25,32H,4,7-9,11-12H2,1H3;/q-1;+1
InChIKeyGLHCOSCPWLPXFZ-UHFFFAOYSA-N
XLogP4.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium with MolForge

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Related Compounds

tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate
CID 44593866
propan-2-yl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122524
propan-2-yl 4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59122532
N-benzyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 46232038
4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 46232039
N-tert-butyl-4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 46232040
propan-2-yl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46232102
cyclohexyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46232103
(1-methylcyclohexyl) 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46232104
cyclopentyl 4-[(2S)-13-chloro-10-[(R)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46232172
4-[(2S)-13-chloro-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxamide
CID 76335996
tert-butyl 4-[(2S)-13-chloro-10-[(S)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 46231898

Frequently Asked Questions

What is the IUPAC name of [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium?
The IUPAC name of [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium (CID 154534973) is [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium.
What is the SMILES notation for [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium?
The canonical SMILES for [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(CCC(O)c3cn([Tl])cn3)c3cccnc32)CC1.
What is the InChIKey of [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium?
The InChIKey is GLHCOSCPWLPXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN4O3S.Tl/c1-35(33,34)31-11-8-17(9-12-31)25-21-6-5-20(27)14-19(21)13-18(22-3-2-10-29-26(22)25)4-7-24(32)23-15-28-16-30-23;/h2-3,5-6,10,13-17,24-25,32H,4,7-9,11-12H2,1H3;/q-1;+1.
What are the key properties of [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium?
[4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium has a molecular weight of 716.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl]-1-hydroxypropyl]imidazol-1-yl]thallium is sourced from PubChem (CID 154534973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).