(6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione

C39H56N8O5S — CID 146116406

IUPAC(6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(CC5CCCCC5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C39H56N8O5S/c1-53(51,52)33-11-9-29(10-12-33)25-43-20-15-39(16-21-43)24-36(48)46-27-32(47-26-30(41-42-47)22-28-6-3-2-4-7-28)23-35(46)38(50)44-18-13-31(14-19-44)45-17-5-8-34(45)37(49)40-39/h9-12,26,28,31-32,34-35H,2-8,13-25,27H2,1H3,(H,40,49)/t32-,34-,35-/m0/s1
InChIKeyHAHMELYQUREOHB-SYRLMZQMSA-N
MW749.00 g/mol
LogP2.96
Rot. Bonds6

About (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione

(6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione (PubChem CID 146116406) has the molecular formula C39H56N8O5S and a molecular weight of 749.00 g/mol. Its IUPAC name is (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione.

Molecular Properties

Compound Name(6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
PubChem CID146116406
Molecular FormulaC39H56N8O5S
Molecular Weight749.00 g/mol
Exact Mass748.41
IUPAC Name(6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
SMILESCS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(CC5CCCCC5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C39H56N8O5S/c1-53(51,52)33-11-9-29(10-12-33)25-43-20-15-39(16-21-43)24-36(48)46-27-32(47-26-30(41-42-47)22-28-6-3-2-4-7-28)23-35(46)38(50)44-18-13-31(14-19-44)45-17-5-8-34(45)37(49)40-39/h9-12,26,28,31-32,34-35H,2-8,13-25,27H2,1H3,(H,40,49)/t32-,34-,35-/m0/s1
InChIKeyHAHMELYQUREOHB-SYRLMZQMSA-N
XLogP2.96
TPSA141.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500749.00
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione with MolForge

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Related Compounds

(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-4-[4-(methylsulfonylmethyl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
CID 132257695
US11267803, Example 16
CID 132258166
US11267803, Example 21
CID 155381946
(2S,4S)-1-[(2S)-2-(2-methylpropanoylamino)-3-phenyl-propanoyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
CID 122184337
(16S,18S)-18-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[8,11-dioxa-1,5,14-triazabicyclo[14.3.0]nonadecane-4,4'-piperidine]-2,6,15-trione
CID 146116394
(6S,14S,16S)-14-[4-(4-fluorophenyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116404
(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 154813890
(9S,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 177677672
(2S,4S)-1-[3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-4-[4-(methylsulfonylmethyl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
CID 132257696
(2S,4S)-1-[3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-4-[5-(methylsulfonylmethyl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
CID 132258168
1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-4-[5-(methylsulfonylmethyl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
CID 141692280
1-[(2R)-3-cyclohexyl-2-[(4-methylsulfonylbenzoyl)amino]propanoyl]-4-[4-(methylsulfonylmethyl)triazol-1-yl]-N-(1-oxamoylcyclohexyl)pyrrolidine-2-carboxamide
CID 141692295

Frequently Asked Questions

What is the IUPAC name of (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The IUPAC name of (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione (CID 146116406) is (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione.
What is the SMILES notation for (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The canonical SMILES for (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione is CS(=O)(=O)c1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](n4cc(CC5CCCCC5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1.
What is the InChIKey of (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
The InChIKey is HAHMELYQUREOHB-SYRLMZQMSA-N. The full InChI is InChI=1S/C39H56N8O5S/c1-53(51,52)33-11-9-29(10-12-33)25-43-20-15-39(16-21-43)24-36(48)46-27-32(47-26-30(41-42-47)22-28-6-3-2-4-7-28)23-35(46)38(50)44-18-13-31(14-19-44)45-17-5-8-34(45)37(49)40-39/h9-12,26,28,31-32,34-35H,2-8,13-25,27H2,1H3,(H,40,49)/t32-,34-,35-/m0/s1.
What are the key properties of (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione?
(6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione has a molecular weight of 749.00 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14S,16S)-14-[4-(cyclohexylmethyl)triazol-1-yl]-1'-[(4-methylsulfonylphenyl)methyl]spiro[2,8,12,18-tetrazatetracyclo[16.2.2.02,6.012,16]docosane-9,4'-piperidine]-7,11,17-trione is sourced from PubChem (CID 146116406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).