[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid

C24H30BClN2O4S — CID 59677317

IUPAC[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1
InChIInChI=1S/C24H30BClN2O4S/c1-25(29)28-12-9-17(10-13-28)23-21-8-7-20(26)16-19(21)15-18(5-4-14-32-33(2,30)31)22-6-3-11-27-24(22)23/h3,6-8,11,15-17,23,29H,4-5,9-10,12-14H2,1-2H3
InChIKeyIEYGECZMZUTVCG-UHFFFAOYSA-N
MW488.85 g/mol
LogP4.30
Rot. Bonds7

About [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid

[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 59677317) has the molecular formula C24H30BClN2O4S and a molecular weight of 488.85 g/mol. Its IUPAC name is [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid
PubChem CID59677317
Molecular FormulaC24H30BClN2O4S
Molecular Weight488.85 g/mol
Exact Mass488.17
IUPAC Name[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1
InChIInChI=1S/C24H30BClN2O4S/c1-25(29)28-12-9-17(10-13-28)23-21-8-7-20(26)16-19(21)15-18(5-4-14-32-33(2,30)31)22-6-3-11-27-24(22)23/h3,6-8,11,15-17,23,29H,4-5,9-10,12-14H2,1-2H3
InChIKeyIEYGECZMZUTVCG-UHFFFAOYSA-N
XLogP4.30
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

13-Chloro-2-(1-ethenylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10092425
8-Chloro-11-(1-phenylmethanesulfonyl-piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 10389736
8-Chloro-11-(1-methanesulfonyl-piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 9952272
13-Chloro-2-(1-ethylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 44331946
13-Chloro-2-(1-propylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 118721923
2-(1-Butylsulfonylpiperidin-4-ylidene)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 44331945
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N,N-dimethylpiperidine-1-sulfonamide
CID 44331959
13-Chloro-2-(1-octylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 44331952
13-Chloro-2-(1-undecylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 44331970
13-Chloro-2-(1-decylsulfonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 44331979
[13-Chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate
CID 59110157
[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] trifluoromethanesulfonate
CID 59110169

Frequently Asked Questions

What is the IUPAC name of [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid (CID 59677317) is [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.
What is the InChIKey of [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is IEYGECZMZUTVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BClN2O4S/c1-25(29)28-12-9-17(10-13-28)23-21-8-7-20(26)16-19(21)15-18(5-4-14-32-33(2,30)31)22-6-3-11-27-24(22)23/h3,6-8,11,15-17,23,29H,4-5,9-10,12-14H2,1-2H3.
What are the key properties of [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?
[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 488.85 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59677317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).