(6S,14S,16S)-14-[4-(3-hydroxyphenyl)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

C38H48N8O6S — CID 146116398

IUPAC(6S,14S,16S)-14-[4-(3-hydroxyphenyl)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(-c5cccc(O)c5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C38H48N8O6S/c1-53(51,52)31-9-7-26(8-10-31)23-42-18-13-38(14-19-42)22-35(48)45-24-29(46-25-32(40-41-46)27-4-2-5-30(47)20-27)21-34(45)37(50)43-16-11-28(12-17-43)44-15-3-6-33(44)36(49)39-38/h2,4-5,7-10,20,25,28-29,33-34,47H,3,6,11-19,21-24H2,1H3,(H,39,49)/t29-,33-,34-/m0/s1
InChIKeyAVMYPOLEUWHUNE-RQBSCEBTSA-N
MW744.92 g/mol
LogP2.21
Rot. Bonds5

About (6S,14S,16S)-14-[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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 146116398) has the molecular formula C38H48N8O6S and a molecular weight of 744.92 g/mol. Its IUPAC name is (6S,14S,16S)-14-[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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 CID146116398
Molecular FormulaC38H48N8O6S
Molecular Weight744.92 g/mol
Exact Mass744.34
IUPAC Name(6S,14S,16S)-14-[4-(3-hydroxyphenyl)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(-c5cccc(O)c5)nn4)C[C@H]2C(=O)N2CCC(CC2)N2CCC[C@H]2C(=O)N3)cc1
InChIInChI=1S/C38H48N8O6S/c1-53(51,52)31-9-7-26(8-10-31)23-42-18-13-38(14-19-42)22-35(48)45-24-29(46-25-32(40-41-46)27-4-2-5-30(47)20-27)21-34(45)37(50)43-16-11-28(12-17-43)44-15-3-6-33(44)36(49)39-38/h2,4-5,7-10,20,25,28-29,33-34,47H,3,6,11-19,21-24H2,1H3,(H,39,49)/t29-,33-,34-/m0/s1
InChIKeyAVMYPOLEUWHUNE-RQBSCEBTSA-N
XLogP2.21
TPSA161.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.92
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (6S,14S,16S)-14-[4-(3-hydroxyphenyl)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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Frequently Asked Questions

What is the IUPAC name of (6S,14S,16S)-14-[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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 146116398) is (6S,14S,16S)-14-[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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(-c5cccc(O)c5)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-(3-hydroxyphenyl)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 AVMYPOLEUWHUNE-RQBSCEBTSA-N. The full InChI is InChI=1S/C38H48N8O6S/c1-53(51,52)31-9-7-26(8-10-31)23-42-18-13-38(14-19-42)22-35(48)45-24-29(46-25-32(40-41-46)27-4-2-5-30(47)20-27)21-34(45)37(50)43-16-11-28(12-17-43)44-15-3-6-33(44)36(49)39-38/h2,4-5,7-10,20,25,28-29,33-34,47H,3,6,11-19,21-24H2,1H3,(H,39,49)/t29-,33-,34-/m0/s1.
What are the key properties of (6S,14S,16S)-14-[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)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 744.92 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14S,16S)-14-[4-(3-hydroxyphenyl)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 146116398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).