[4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium

C28H32ClN4O3STl — CID 154534975

IUPAC[4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn([Tl])cn1
InChIInChI=1S/C28H32ClN4O3S.Tl/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36;/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3;/q-1;+1
InChIKeyAONDHTHPRZZPJE-UHFFFAOYSA-N
MW744.49 g/mol
LogP4.60
Rot. Bonds7

About [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium

[4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium (PubChem CID 154534975) has the molecular formula C28H32ClN4O3STl and a molecular weight of 744.49 g/mol. Its IUPAC name is [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium.

Molecular Properties

Compound Name[4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium
PubChem CID154534975
Molecular FormulaC28H32ClN4O3STl
Molecular Weight744.49 g/mol
Exact Mass744.16
IUPAC Name[4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium
SMILESCCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn([Tl])cn1
InChIInChI=1S/C28H32ClN4O3S.Tl/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36;/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3;/q-1;+1
InChIKeyAONDHTHPRZZPJE-UHFFFAOYSA-N
XLogP4.60
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-tert-butyl-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-carboxamide
CID 59122517
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
N-tert-butyl-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 59122530
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
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]-N-cyclohexylpiperazine-1-carboxamide
CID 59122535
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]-N-cyclohexylpiperazine-1-carboxamide
CID 59122545
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-[(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 59122522
(1-methylcyclohexyl) 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 59122527
tert-butyl 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 59122528
(1-methylcyclohexyl) 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 59122540

Frequently Asked Questions

What is the IUPAC name of [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium?
The IUPAC name of [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium (CID 154534975) is [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium.
What is the SMILES notation for [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium?
The canonical SMILES for [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium is CCC(O)(CCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21)c1cn([Tl])cn1.
What is the InChIKey of [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium?
The InChIKey is AONDHTHPRZZPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN4O3S.Tl/c1-3-28(34,25-17-30-18-32-25)11-8-20-15-21-16-22(29)6-7-23(21)26(27-24(20)5-4-12-31-27)19-9-13-33(14-10-19)37(2,35)36;/h4-7,12,15-19,26,34H,3,8-11,13-14H2,1-2H3;/q-1;+1.
What are the key properties of [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium?
[4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium has a molecular weight of 744.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[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]-3-hydroxypentan-3-yl]imidazol-1-yl]thallium is sourced from PubChem (CID 154534975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).