3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C61H71Cl2N7O6S — CID 166555885

IUPAC3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCCOCCCCc3ccc4c(c3)OC3(CCN(C(=O)[C@H](c5ccc(Cl)cc5)C(C)C)CC3)O4)c2)C[C@@H]1C
InChIInChI=1S/C61H71Cl2N7O6S/c1-38(2)56(44-12-14-45(62)15-13-44)60(73)67-22-18-61(19-23-67)75-54-16-11-42(27-55(54)76-61)10-6-8-24-74-25-9-7-21-68-35-43(31-65-68)34-66-32-40(4)69(41(5)33-66)37-52-39(3)26-46(63)28-49(52)48-17-20-64-53-29-47(77-57(48)53)36-70-58(71)50-30-51(50)59(70)72/h11-17,20,26-29,31,35,38,40-41,50-51,56H,6-10,18-19,21-25,30,32-34,36-37H2,1-5H3/t40-,41-,50?,51?,56-/m0/s1
InChIKeyXYKJSXLOOBKFGW-KCBMAJIOSA-N
MW1101.25 g/mol
LogP11.72
Rot. Bonds20

About 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 166555885) has the molecular formula C61H71Cl2N7O6S and a molecular weight of 1101.25 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID166555885
Molecular FormulaC61H71Cl2N7O6S
Molecular Weight1101.25 g/mol
Exact Mass1099.46
IUPAC Name3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCCOCCCCc3ccc4c(c3)OC3(CCN(C(=O)[C@H](c5ccc(Cl)cc5)C(C)C)CC3)O4)c2)C[C@@H]1C
InChIInChI=1S/C61H71Cl2N7O6S/c1-38(2)56(44-12-14-45(62)15-13-44)60(73)67-22-18-61(19-23-67)75-54-16-11-42(27-55(54)76-61)10-6-8-24-74-25-9-7-21-68-35-43(31-65-68)34-66-32-40(4)69(41(5)33-66)37-52-39(3)26-46(63)28-49(52)48-17-20-64-53-29-47(77-57(48)53)36-70-58(71)50-30-51(50)59(70)72/h11-17,20,26-29,31,35,38,40-41,50-51,56H,6-10,18-19,21-25,30,32-34,36-37H2,1-5H3/t40-,41-,50?,51?,56-/m0/s1
InChIKeyXYKJSXLOOBKFGW-KCBMAJIOSA-N
XLogP11.72
TPSA122.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.25
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 166555885) is 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1[C@@H](C)CN(Cc2cnn(CCCCOCCCCc3ccc4c(c3)OC3(CCN(C(=O)[C@H](c5ccc(Cl)cc5)C(C)C)CC3)O4)c2)C[C@@H]1C.
What is the InChIKey of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is XYKJSXLOOBKFGW-KCBMAJIOSA-N. The full InChI is InChI=1S/C61H71Cl2N7O6S/c1-38(2)56(44-12-14-45(62)15-13-44)60(73)67-22-18-61(19-23-67)75-54-16-11-42(27-55(54)76-61)10-6-8-24-74-25-9-7-21-68-35-43(31-65-68)34-66-32-40(4)69(41(5)33-66)37-52-39(3)26-46(63)28-49(52)48-17-20-64-53-29-47(77-57(48)53)36-70-58(71)50-30-51(50)59(70)72/h11-17,20,26-29,31,35,38,40-41,50-51,56H,6-10,18-19,21-25,30,32-34,36-37H2,1-5H3/t40-,41-,50?,51?,56-/m0/s1.
What are the key properties of 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 1101.25 g/mol, XLogP of 11.72, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-2-[[(2S,6S)-4-[[1-[4-[4-[1'-[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]spiro[1,3-benzodioxole-2,4'-piperidine]-5-yl]butoxy]butyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 166555885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).